Entry ID
stringlengths 4
4
| Experimental Method
stringclasses 2
values | Matthews Coefficient
float64 0.41
7.24
⌀ | Percent Solvent Content
float64 0.47
83
⌀ | Crystallization Method
stringclasses 15
values | pH
float64 3
11
⌀ | Crystal Growth Procedure
stringlengths 3
1.23k
⌀ | Temp (K)
float64 273
316
⌀ | Deposition Date
stringdate 2013-04-23 00:00:00
2024-08-20 00:00:00
| Release Date
stringdate 2015-01-07 00:00:00
2024-09-11 00:00:00
| Number of Non-Hydrogen Atoms per Deposited Model
float64 395
50.9k
| Total Number of Polymer Instances (Chains)
float64 1
42
| Total Number of Polymer Residues per Deposited Model
float64 39
6.96k
| Number of Water Molecules per Deposited Model
float64 1
3.43k
⌀ | Disulfide Bond Count per Deposited Model
float64 1
73
⌀ | Molecular Weight per Deposited Model
float64 4.98
778
| Number of Distinct Protein Entities
float64 1
15
| Refinement Resolution (Å)
stringlengths 1
13
| Structure Determination Methodology
stringclasses 1
value | Average B Factor
float64 6.66
145
⌀ | R Free
float64 0.12
0.38
⌀ | R Work
float64 0.1
0.32
⌀ | Structure Title
stringlengths 7
292
| Sequence
stringlengths 3
2.13k
| Entity Polymer Type
stringclasses 3
values | Polymer Entity Sequence Length
float64 3
2.13k
| Entity Macromolecule Type
stringclasses 4
values | Total Number of polymer Entity Instances (Chains) per Entity
float64 1
12
| Molecular Weight (Entity)
float64 0.23
241
| Macromolecule Name
stringlengths 3
299
| EC Number
stringclasses 444
values | EC Provenance Source
stringclasses 1
value | Source Organism
stringclasses 76
values | Taxonomy ID
float64 274
3.05M
| Total Number of Polymer Residues per Assembly
float64 23
6.96k
| Total Number of Polymer Instances (Chains) per Assembly
float64 1
34
| Oligomeric Count
float64 1
34
| Assembly ID
float64 1
1
| Oligomeric State
stringclasses 20
values | Stoichiometry
stringclasses 38
values | Ligand ID
stringlengths 1
5
⌀ | Ligand Formula
stringlengths 1
22
⌀ | Ligand MW
float64 16
1.77k
⌀ | Ligand Name
stringlengths 4
573
⌀ | InChI
stringlengths 14
556
⌀ | Ligand SMILES
stringlengths 1
207
⌀ | Ligand of Interest
stringclasses 1
value | __index_level_0__
int64 1
11.8k
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7CMB
|
X-RAY DIFFRACTION
| 2.78
| 55.78
|
VAPOR DIFFUSION
| 8.5
|
0.2M Ammonium sulfate, 0.1M Tris pH 8.5, 25% PEG3350
| 291
|
2020-07-26
|
2021-07-28
| 2,333
| 1
| 293
| 4
| null | 33.47
| 1
|
2.592
|
experimental
| 75.003
| 0.2509
| 0.2059
|
Crystal Structure of PAK4 in complex with inhibitor 41
|
SSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTHDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIWSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRTR
|
Protein
| 293
|
polypeptide(L)
| 1
| 33.098
|
Serine/threonine-protein kinase PAK 4
|
2.7.11.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 293
| 1
| 1
| 1
|
Monomer
|
A1
|
G5X
|
C21 H21 N5 O2
| 375.424
|
1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide
|
InChI=1S/C21H21N5O2/c22-19(27)16-13-26(18-7-11-24-20(23)25-18)17-12-14(4-5-15(16)17)6-10-21(28)8-2-1-3-9-21/h4-5,7,11-13,28H,1-3,8-9H2,(H2,22,27)(H2,23,24,25)
|
c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N)c4ccnc(n4)N
|
Y
| 2,865
|
5CTP
|
X-RAY DIFFRACTION
| 2.25
| 45.44
|
VAPOR DIFFUSION, HANGING DROP
| 6.5
|
107mM Mes pH 6.5, 29% glycerol ethoxylate, 1 M ammonium acetate
| 298
|
2015-07-24
|
2016-11-30
| 5,831
| 2
| 704
| 212
| null | 83.9
| 1
|
2.033
|
experimental
| 56.12
| 0.1989
| 0.1848
|
Crystal structure of CK2alpha with N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound
|
GSMDIEFDDDADDDGSGSGSGSGSSGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK
|
Protein
| 352
|
polypeptide(L)
| 2
| 41.468
|
Casein kinase II subunit alpha
|
2.7.11.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 352
| 1
| 1
| 1
|
Monomer
|
A1
|
ACT
|
C2 H3 O2
| 59.044
|
ACETATE ION
|
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
|
CC(=O)[O-]
| null | 3,721
|
6L5N
|
X-RAY DIFFRACTION
| 2.6
| 52.74
|
VAPOR DIFFUSION, SITTING DROP
| 7.5
|
7% MPD and 0.1M Bicine, pH8.5
| 293
|
2019-10-24
|
2020-06-17
| 6,518
| 4
| 784
| 156
| null | 95.63
| 1
|
2.242
|
experimental
| 37.7253
| 0.233
| 0.1753
|
Crystal structure of human DEAD-box RNA helicase DDX21 at post-unwound state
|
SFSNFPISEETIKLLKGRGVTFLFPIQAKTFHHVYSGKDLIAQARTGTGKTFSFAIPLIEKLHGELQDRKRGRAPQVLVLAPTRELANQVSKDFSDITKKLSVACFYGGTPYGGQFERMRNGIDILVGTPGRIKDHIQNGKLDLTKLKHVVLDEVDQMLDMGFADQVEEILSVAYKKDSEDNPQTLLFSATCPHWVFNVAKKYMKSTYEQVDLIGKKTQKTAITVEHLAIKCHWTQRAAVIGDVIRVYSGHQGRTIIFCETKKEAQELSQNSAIKQDAQSLHGDIPQKQREITLKGFRNGSFGVLVATNVAARGLDIPEVDLVIQSSPPKDVESYIHRSGRTGRAGRTGVCICFYQHKEEYQLVQVEQKAGIKFKRI
|
Protein
| 377
|
polypeptide(L)
| 2
| 42.471
|
Nucleolar RNA helicase 2
|
3.6.4.13
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 392
| 2
| 2
| 1
|
Monomer
|
A1
|
ANP
|
C10 H17 N6 O12 P3
| 506.196
|
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
|
InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
|
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
|
Y
| 6,377
|
6VNY
|
X-RAY DIFFRACTION
| 1.85
| 33.64
|
EVAPORATION
| 8
|
0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350
| 298
|
2020-01-29
|
2020-04-08
| 2,470
| 1
| 318
| 131
| null | 36.94
| 1
|
2.3
|
experimental
| 40.75
| 0.2292
| 0.1736
|
Crystal structure of TYK2 kinase with compound 10
|
MAHHHHHHHHHHGALEVLFQGPGDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADAGPQHRSGWKQEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHSQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPAEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQGQAPS
|
Protein
| 318
|
polypeptide(L)
| 1
| 36.551
|
Non-receptor tyrosine-protein kinase TYK2
|
2.7.10.2
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 318
| 1
| 1
| 1
|
Monomer
|
A1
|
R4S
|
C18 H22 F N7 O2
| 387.411
|
N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide
|
InChI=1S/C18H22FN7O2/c19-14-7-20-17(22-13-6-21-26(9-13)3-4-27)23-15(14)25-8-12-5-18(12,10-25)24-16(28)11-1-2-11/h6-7,9,11-12,27H,1-5,8,10H2,(H,24,28)(H,20,22,23)/t12-,18-/m1/s1
|
c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5)F
|
Y
| 2,291
|
6WBW
|
X-RAY DIFFRACTION
| 2.43
| 49.43
|
VAPOR DIFFUSION, HANGING DROP
| null |
25% PEG 3350, 0.2 M ammonium sulfate, 0.1 M Hepes pH 7.5
| 293
|
2020-03-27
|
2020-05-06
| 10,250
| 3
| 1,128
| 1,121
| null | 131.75
| 1
|
1.46
|
experimental
| 26.28
| 0.197
| 0.172
|
Structure of Human HDAC2 in complex with an ethyl ketone inhibitor
|
MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLPH
|
Protein
| 376
|
polypeptide(L)
| 3
| 43.062
|
Histone deacetylase 2
|
3.5.1.98
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 376
| 1
| 1
| 1
|
Monomer
|
A1
|
TV1
|
C27 H37 N5 O4
| 495.614
|
N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
|
InChI=1S/C27H37N5O4/c1-4-27(34,35)13-9-5-6-12-22(30-25(33)19-16-32(2)17-19)24-28-15-23(29-24)20-14-18-10-7-8-11-21(18)31-26(20)36-3/h7-8,10-11,14-15,19,22,34-35H,4-6,9,12-13,16-17H2,1-3H3,(H,28,29)(H,30,33)/t22-/m0/s1
|
CCC(CCCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C)(O)O
|
Y
| 10,190
|
4Z6F
|
X-RAY DIFFRACTION
| 2.25
| 45.34
|
VAPOR DIFFUSION, SITTING DROP
| 7.5
|
14% to 23% PEG3400, and 350 mM sodium acetate in 50 mM imidazole (pH 7.5)
| 298
|
2015-04-04
|
2016-04-13
| 3,350
| 4
| 366
| 79
| null | 48.31
| 1
|
2.444
|
experimental
| null | 0.2483
| 0.1949
|
Structure of human DNA polymerase beta 279NA mutant complexed with G in the template base paired with incoming non-hydrolyzable TTP and MANGANESE
|
MSKRKAPQETLNGGITDMLTELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVSGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFGDFEKRIPREEMLQMQDIVLNEVKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPSFTSESTKQPKLLHQVVEQLQKVHFITDTLSKGETKFMGVCQLPSKNDEKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFAKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEKDIFDYIQWKYREPKDRSE
|
Protein
| 335
|
polypeptide(L)
| 1
| 38.199
|
DNA polymerase beta
|
2.7.7.7
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 366
| 4
| 4
| 1
|
Monomer
|
A1
|
MN
|
Mn
| 54.938
|
MANGANESE (II) ION
|
InChI=1S/Mn/q+2
|
[Mn+2]
| null | 83
|
4QMV
|
X-RAY DIFFRACTION
| 2.55
| 51.71
|
VAPOR DIFFUSION, HANGING DROP
| 7.5
|
12.5 mg/mL MST3, 1 mM PF-03814735, 25 mM TRIS, PH 8.0, 50 MM HEPES pH 7.5, 125 mM SODIUM CHLORIDE, 100 mM MAGNESIUM CHLORIDE, 15% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 291K
| 291
|
2014-06-16
|
2015-07-01
| 2,448
| 1
| 310
| 91
| null | 35.62
| 1
|
2.4
|
experimental
| null | 0.2264
| 0.1674
|
MST3 IN COMPLEX WITH PF-03814735, N-{2-[(1S,4R)-6-{[4-(CYCLOBUTYLAMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]AMINO}-1,2,3,4-TETRAHYDRO-1,4-EPIMINONAPHTHALEN-9-YL]-2-OXOETHYL}ACETAMIDE
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
Protein
| 310
|
polypeptide(L)
| 1
| 35.024
|
SERINE/THREONINE-PROTEIN KINASE 24
|
2.7.11.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 310
| 1
| 1
| 1
|
Monomer
|
A1
|
34W
|
C23 H25 F3 N6 O2
| 474.479
|
N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide
|
InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1
|
CC(=O)NCC(=O)N1C2CCC1c3c2ccc(c3)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F
| null | 5,146
|
7V8F
|
X-RAY DIFFRACTION
| 1.98
| 36.94
|
EVAPORATION
| 8
|
2%(v/v) 1,4-dioxane, 0.1 M Tris-HCl (pH 8.0), 15%(w/v) PEG 3,350.
| 289
|
2021-08-22
|
2022-03-30
| 2,160
| 2
| 261
| 192
| null | 29.96
| 2
|
1.66
|
experimental
| 30.76
| 0.198
| 0.1753
|
Crystal structure of UBE2L3 bound to HOIP RING1 domain.
|
GPGSEFQECAVCGWALPHNRMQALTSCECTICPDCFRQHFTIALKEKHITDMVCPACGRPDLTDDTQLLSYFSTLDIQLRESLEPDAYALFHKKLTEGVLMRD
|
Protein
| 103
|
polypeptide(L)
| 1
| 11.637
|
E3 ubiquitin-protein ligase RNF31
|
2.3.2.31
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 261
| 2
| 2
| 1
|
Hetero 2-mer
|
A1, B1
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 6,984
|
5R5E
|
X-RAY DIFFRACTION
| 2.02
| 39
|
VAPOR DIFFUSION, SITTING DROP
| 7.5
|
0.1M HEPES pH 7.5, 0.3M sodium/potassium phosphate, 15% PEG Smear High, 20% ethylene glycol
| 277
|
2020-02-28
|
2020-07-01
| 2,444
| 1
| 304
| 161
| null | 33.23
| 1
|
1.58
|
experimental
| 26.243
| 0.2245
| 0.1888
|
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13848a
|
SMDPEVTLLLQCPGGGLPQEQIQAELSPAHDRRPLPGGDEAITAIWETRLKAQPWLFDAPKFRLHSATLAPIGSRGPQLLLRLGLTSYRDFLGTNWSSSAAWLRQQGATDWGDTQAYLADPLGVGAALATADDFLVFLRRSRQVAEAPGLVDVPGGHPEPQALCPGGSPQHQDLAGQLVVHELFSSVLQEICDEVNLPLLTLSQPLLLGIARNETSAGRASAEFYVQCSLTSEQVRKHYLSGGPEAHESTGIFFVETQNVRRLPETEMWAELCPSAKGAIILYNRVQGSPTGAALGSPALLPPL
|
Protein
| 304
|
polypeptide(L)
| 1
| 32.707
|
Uridine diphosphate glucose pyrophosphatase NUDT22
|
3.6.1.45
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 304
| 1
| 1
| 1
|
Monomer
|
A1
|
GV1
|
C10 H13 N3 S
| 207.295
|
~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine
|
InChI=1S/C10H13N3S/c1-6-7(2)14-10-8(6)9(13(3)4)11-5-12-10/h5H,1-4H3
|
Cc1c(sc2c1c(ncn2)N(C)C)C
| null | 1,945
|
9FLT
|
X-RAY DIFFRACTION
| 3.16
| 61.01
|
VAPOR DIFFUSION, SITTING DROP
| 6.5
|
45% MPD
0.1M SPG 6.5
| 278
|
2024-06-05
|
2024-09-11
| 2,643
| 1
| 336
| 66
| null | 38.62
| 1
|
2.4
|
experimental
| 54.563
| 0.23881
| 0.18392
|
Crystal structure of human Haspin (GSG2) kinase bound to chemical probe MU1920
|
SMGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK
|
Protein
| 336
|
polypeptide(L)
| 1
| 38.24
|
Serine/threonine-protein kinase haspin
|
2.7.11.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 336
| 1
| 1
| 1
|
Monomer
|
A1
|
A1IDF
|
C17 H15 N5 S
| 321.4
|
~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine
|
InChI=1S/C17H15N5S/c1-11-9-22(2)21-17(11)20-15-4-3-14-16(19-15)13(10-23-14)12-5-7-18-8-6-12/h3-10H,1-2H3,(H,19,20,21)
|
Cc1cn(nc1Nc2ccc3c(n2)c(cs3)c4ccncc4)C
|
Y
| 1,649
|
5T53
|
X-RAY DIFFRACTION
| 3.89
| 68.37
|
VAPOR DIFFUSION, HANGING DROP
| 7.5
|
8% PEG 8000, 0.1M HEPES, pH 7.5 and 10 % ethylene glycol
| 298.15
|
2016-08-30
|
2016-11-09
| 1,436
| 1
| 227
| 14
| null | 27.12
| 1
|
2.699
|
experimental
| null | 0.2852
| 0.2496
|
MOLECULAR BASIS FOR COHESIN ACETYLATION BY ESTABLISHMENT OF SISTER CHROMATID COHESION N-ACETYLTRANSFERASE ESCO1
|
KTDEKQLIIDAGQKRFGAVSCNVCGMLYTASNPEDETQHLLFHNQFISAVKYVGWKKERILAEYPDGRIIMVLPEDPKYALKKVDEIREMVDNDLGFQQAPLMCYSRTKTLLFISNDKKVVGCLIAEHIQWGYRVIEEKLPVIRSEEEKVRFERQKAWCCSTLPEPAICGISRIWVFSMMRRKKIASRMIECLRSNFIYGSYLSKEEIAFSDPTPDGKLFATQYCGT
|
Protein
| 227
|
polypeptide(L)
| 1
| 26.248
|
N-acetyltransferase ESCO1
|
2.3.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 227
| 1
| 1
| 1
|
Monomer
|
A1
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 4,176
|
6Q7K
|
X-RAY DIFFRACTION
| 2.28
| 45.95
|
VAPOR DIFFUSION, SITTING DROP
| 7.2
|
0.2M (NH4)2SO4
33% MPEG 2000
0.02M Mercaptoethanol
0.1M pH=7.2 HEPES/NaOH
| 293
|
2018-12-13
|
2019-03-27
| 3,103
| 1
| 368
| 284
| null | 42.73
| 1
|
1.84
|
experimental
| 34.718
| 0.26315
| 0.21091
|
ERK2 mini-fragment binding
|
MAHHHHHHMAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS
|
Protein
| 368
|
polypeptide(L)
| 1
| 42.552
|
Mitogen-activated protein kinase 1
|
2.7.11.24
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 368
| 1
| 1
| 1
|
Monomer
|
A1
|
SO4
|
O4 S
| 96.063
|
SULFATE ION
|
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
|
[O-]S(=O)(=O)[O-]
| null | 10,656
|
8SLU
|
X-RAY DIFFRACTION
| 2.56
| 52.01
|
VAPOR DIFFUSION, SITTING DROP
| 5.65
|
30% PEG 3350, 200 mM Li2SO4, 100 mM bis-tris pH 5.65
| 293.15
|
2023-04-24
|
2023-06-21
| 2,547
| 1
| 282
| 98
| null | 32.8
| 1
|
1.84
|
experimental
| 41.64
| 0.2366
| 0.1948
|
Crystal structure of human STEP (PTPN5) at cryogenic temperature (100 K) and high pressure (205 MPa)
|
SMSRVLQAEELHEKALDPFLLQAEFFEIPMNFVDPKEYDIPGLVRKNRYKTILPNPHSRVCLTSPDPDDPLSSYINANYIRGYGGEEKVYIATQGPIVSTVADFWRMVWQEHTPIIVMITNIEEMNEKCTEYWPEEQVAYDGVEITVQKVIHTEDYRLRLISLKSGTEERGLKHYWFTSWPDQKTPDRAPPLLHLVREVEEAAQQEGPHCAPIIVHCSAGIGRTGCFIATSICCQQLRQEGVVDILKTTCQLRQDRGGMIQTCEQYQFVHHVMSLYEKQLSH
|
Protein
| 282
|
polypeptide(L)
| 1
| 32.518
|
Tyrosine-protein phosphatase non-receptor type 5
|
3.1.3.48
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 282
| 1
| 1
| 1
|
Monomer
|
A1
|
SO4
|
O4 S
| 96.063
|
SULFATE ION
|
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
|
[O-]S(=O)(=O)[O-]
| null | 2,724
|
6GUU
|
X-RAY DIFFRACTION
| 3.8
| 67.61
|
VAPOR DIFFUSION, HANGING DROP
| null |
0.2 M ammonium nitrate
20 % PEG 3350
2 % benzamidine hydrochloride
| 277
|
2018-06-19
|
2019-10-09
| 3,394
| 2
| 482
| null | null | 57.43
| 1
|
2.95
|
experimental
| 117.22
| 0.263
| 0.2063
|
Structure of CHD5 PHD2 - tandem chromodomains
|
GPGEDDHMEFCRVCKDGGELLCCDACPSSYHLHCLNPPLPEIPNGEWLCPRCTCPPLKGKVQRILHWRWTEPPAPFMVGLPGPDVEPSLPPPKPLEGIPEREFFVKWAGLSYWHCSWVKELQLELYHTVMYRNYQRKNDMDEPPPFDYGSGDEDGKSEKRKNKDPLYAKMEERFYRYGIKPEWMMIHRILNHSFDKKGDVHYLIKWKDLPYDQCTWEIDDIDIPYYDNLKQAYWGHRELML
|
Protein
| 241
|
polypeptide(L)
| 2
| 28.586
|
Chromodomain-helicase-DNA-binding protein 5
|
3.6.4.12
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 241
| 1
| 1
| 1
|
Monomer
|
A1
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 6,725
|
6WTN
|
X-RAY DIFFRACTION
| 2.09
| 41.16
|
VAPOR DIFFUSION, HANGING DROP
| 5
|
1.6-2.4 M sodium malonate, pH 5
| 291
|
2020-05-03
|
2021-05-05
| 2,416
| 1
| 309
| 93
| null | 36.9
| 1
|
1.83
|
experimental
| 41.6108
| 0.2084
| 0.1872
|
Human JAK2 JH1 domain in complex with Ruxolitinib
|
MAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAGGSGSENLYFQ
|
Protein
| 309
|
polypeptide(L)
| 1
| 36.412
|
Tyrosine-protein kinase JAK2
|
2.7.10.2
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 309
| 1
| 1
| 1
|
Monomer
|
A1
|
EDO
|
C2 H6 O2
| 62.068
|
1,2-ETHANEDIOL
|
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
|
C(CO)O
| null | 10,132
|
7RBH
|
X-RAY DIFFRACTION
| 2.24
| 45.15
|
VAPOR DIFFUSION, HANGING DROP
| 5.5
|
0.1 M Citrate pH 5.5, 18% PEG6000
| 298
|
2021-07-06
|
2022-03-09
| 3,646
| 4
| 372
| 288
| null | 49.89
| 1
|
1.75
|
experimental
| 32.189
| 0.2245
| 0.1793
|
Human DNA polymerase beta crosslinked ternary complex 2
|
GCTGATGCGC
|
DNA
| 10
|
polydeoxyribonucleotide
| 1
| 3.061
|
DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3')
| null | null |
synthetic construct
| 32,630
| 372
| 4
| 4
| 1
|
Monomer
|
A1
|
QPJ
|
C5 H14 O10 P2
| 296.106
|
2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol
|
InChI=1S/C5H14O10P2/c6-2-1-5(15-17(11,12)13)4(7)3-14-16(8,9)10/h4-7H,1-3H2,(H2,8,9,10)(H2,11,12,13)/t4-,5+/m1/s1
|
C(CO)C(C(COP(=O)(O)O)O)OP(=O)(O)O
|
Y
| 414
|
7XMK
|
X-RAY DIFFRACTION
| 2.35
| 47.67
|
VAPOR DIFFUSION, HANGING DROP
| null |
0.25M ammonium iodide, 0.03M glycyl-glycyl-glycine, 23% polyethylene glycol (PEG) 3350
| 277
|
2022-04-26
|
2023-04-26
| 4,333
| 2
| 588
| 141
| null | 68.18
| 1
|
2.376
|
experimental
| 39.648
| 0.2585
| 0.2243
|
Crystal structure of human RIPK1 kinase domain in complex with compound SKLB923
|
MQPDMSLNVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNELREVDGTAKKNGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE
|
Protein
| 294
|
polypeptide(L)
| 2
| 33.469
|
Receptor-interacting serine/threonine-protein kinase 1
|
2.7.11.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 588
| 2
| 2
| 1
|
Homo 2-mer
|
A2
|
IOD
|
I
| 126.904
|
IODIDE ION
|
InChI=1S/HI/h1H/p-1
|
[I-]
| null | 11,238
|
8AWK
|
X-RAY DIFFRACTION
| 2.45
| 49.81
|
VAPOR DIFFUSION, SITTING DROP
| 7
|
0.2 M Na2SO4, 14% (v/v) PEG3350, 0.25 M HEPES pH 7.0
| 293
|
2022-08-30
|
2024-03-13
| 4,872
| 1
| 497
| 547
| 2
| 58.61
| 1
|
1.58
|
experimental
| 19.369
| 0.1849
| 0.1515
|
Structure of recombinant human beta-glucocerebrosidase in complex with D-carbaxylosyl chloride
|
ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQ
|
Protein
| 497
|
polypeptide(L)
| 1
| 55.659
|
Lysosomal acid glucosylceramidase
|
3.2.1.45
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 497
| 1
| 1
| 1
|
Monomer
|
A1
|
SO4
|
O4 S
| 96.063
|
SULFATE ION
|
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
|
[O-]S(=O)(=O)[O-]
| null | 2,450
|
6C90
|
X-RAY DIFFRACTION
| 3.59
| 65.72
|
VAPOR DIFFUSION, HANGING DROP
| null |
1.6 M sodium-potassium (L)-tartrate, 0.1 M Bis-Tris pH 6.5
| 291
|
2018-01-25
|
2018-05-30
| 6,228
| 2
| 786
| 238
| null | 90.11
| 2
|
2.2
|
experimental
| null | 0.2214
| 0.1903
|
Human Mtr4 helicase in complex with ZCCHC8-CTD
|
SGDTDEPIFGKKPRIEESITEDLSLADLMPRVKVQSVETVEGCTHEVALPAEEDYLPLKPRVGKAAKEYPFILDAFQREAIQCVDNNQSVLVSAHTSAGKTVCAEYAIALALREKQRVIFTSPIKALSNQKYREMYEEFQDVGLMTGDVTINPTASCLVMTTEILRSMLYRGSEVMREVAWVIFDEIHYMRDSERGVVWEETIILLPDNVHYVFLSATIPNARQFAEWICHLHKQPCHVIYTDYRPTPLQHYIFPAGGDGLHLVVDENGDFREDNFNTAMQVLRDAGDLAKGDQKGRKGGTKGPSNVFKIVKMIMERNFQPVIIFSFSKKDCEAYALQMTKLDFNTDEEKKMVEEVFSNAIDCLSDEDKKLPQVEHVLPLLKRGIGIHHGGLLPILKETIEILFSEGLIKALFATETFAMGINMPARTVLFTNARKFDGKDFRWISSGEYIQMSGRAGRRGMDDRGIVILMVDEKMSPTIGKQLLKGSADPLNSAFHLTYNMVLNLLRVEEINPEYMLEKSFYQFQHYRAIPGSRTVLQMDELKCRKRVLRRLGFATSSDVIEMKGRVACEISSADELLLTEMMFNGLFNDLSAEQATALLSCFVFQENSSEMPKLTEQLAGPLRQMQECAKRIAKVSAEAKLEIDEETYLSSFKPHLMDVVYTWATGATFAHICKMTDVFEGSIIRCMRRLEELLRQMCQAAKAIGNTELENKFAEGITKIKRDIVFAASLYL
|
Protein
| 734
|
polypeptide(L)
| 1
| 83.206
|
Exosome RNA helicase MTR4,Exosome RNA helicase MTR4
|
3.6.4.13
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 786
| 2
| 2
| 1
|
Hetero 2-mer
|
A1, B1
|
TLA
|
C4 H6 O6
| 150.087
|
L(+)-TARTARIC ACID
|
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1
|
C(C(C(=O)O)O)(C(=O)O)O
| null | 6,533
|
5MJ6
|
X-RAY DIFFRACTION
| 2.39
| 58.98
|
VAPOR DIFFUSION, SITTING DROP
| 8.5
|
18.8% (w/v) PEG of mean MW 20000, 37.6% (v/v) PEG monomethyl ether of mean MW 500, 50.2 mM Bicine, 43.8 mM Trizma base (pH of buffer mixture: 8.5) and 0.282 M each of the following halogens: Sodium fluoride, Sodium bromide and Sodium iodide
| 291
|
2016-11-30
|
2017-04-05
| 15,376
| 2
| 1,762
| 240
| 2
| 217.25
| 1
|
2.53
|
experimental
| null | 0.2292
| 0.1738
|
Ligand-induced conformational change of Insulin-regulated aminopeptidase: insights on catalytic mechanism and active site plasticity.
|
ATNGKLFPWAQIRLPTAVVPLRYELSLHPNLTSMTFRGSVTISVQALQVTWNIILHSTGHNISRVTFMSAVSSQEKQAEILEYAYHGQIAIVAPEALLAGHNYTLKIEYSANISSSYYGFYGFSYTDESNEKKYFAATQFEPLAARSAFPCFDEPAFKATFIIKIIRDEQYTALSNMPKKSSVVLDDGLVQDEFSESVKMSTYLVAFIVGEMKNLSQDVNGTLVSIYAVPEKIGQVHYALETTVKLLEFFQNYFEIQYPLKKLDLVAIPDFEAGAMENWGLLTFREETLLYDSNTSSMADRKLVTKIIAHELAHQWFGNLVTMKWWNDLWLNEGFATFMEYFSLEKIFKELSSYEDFLDARFKTMKKDSLNSSHPISSSVQSSEQIEEMFDSLSYFKGSSLLLMLKTYLSEDVFQHAVVLYLHNHSYASIQSDDLWDSFNEVTNQTLDVKRMMKTWTLQKGFPLVTVQKKGKELFIQQERFFLNMKPEIQPSDTSYLWHIPLSYVTEGRNYSKYQSVSLLDKKSGVINLTEEVLWVKVNINMNGYYIVHYADDDWEALIHQLKINPYVLSDKDRANLINNIFELAGLGKVPLKRAFDLINYLGNENHTAPITEALFQTDLIYNLLEKLGYMDLASRLVTRVFKLLQNQIQQQTWTDEGTPSMRELRSALLEFACTHNLGNCSTTAMKLFDDWMASNGTQSLPTDVMTTVFKVGAKTDKGWSFLLGKYISIGSEAEKNKILEALASSEDVRKLYWLMKSSLNGDNFRTQKLSFIIRTVGRHFPGHLLAWDFVKENWNKLVQKFPLGSYTIQNIVAGSTYLFSTKTHLSEVQAFFENQSEATFRLRCVQEALEVIQLNIQWMEKNLKSLTWWLRTETSQVAPA
|
Protein
| 881
|
polypeptide(L)
| 2
| 101.182
|
Leucyl-cystinyl aminopeptidase
|
3.4.11.3
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 881
| 1
| 1
| 1
|
Monomer
|
A1
|
NAG
|
C8 H15 N O6
| 221.208
|
2-acetamido-2-deoxy-beta-D-glucopyranose
|
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
|
CC(=O)NC1C(C(C(OC1O)CO)O)O
| null | 7,663
|
6EPU
|
X-RAY DIFFRACTION
| 4.06
| 69.68
|
VAPOR DIFFUSION, HANGING DROP
| 5.5
|
2M (NH4)2SO4, 0.1M Bis-Tris pH 5.5
| 277
|
2017-10-12
|
2018-10-31
| 1,240
| 1
| 130
| 139
| null | 15.8
| 1
|
1.8
|
experimental
| null | 0.2184
| 0.192
|
The ATAD2 bromodomain in complex with compound 2
|
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
|
Protein
| 130
|
polypeptide(L)
| 1
| 15.454
|
ATPase family AAA domain-containing protein 2
|
3.6.1.3
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 130
| 1
| 1
| 1
|
Monomer
|
A1
|
SO4
|
O4 S
| 96.063
|
SULFATE ION
|
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
|
[O-]S(=O)(=O)[O-]
| null | 9,033
|
6O47
|
X-RAY DIFFRACTION
| 2.87
| 57.19
|
VAPOR DIFFUSION, HANGING DROP
| 7
|
0.064 M sodium citrate 7.0, 0.1 M HEPES, pH 7.0, 10% PEG5000MME
| 293
|
2019-02-28
|
2019-05-29
| 3,117
| 1
| 372
| 180
| null | 44.77
| 1
|
2.196
|
experimental
| null | 0.2214
| 0.1815
|
human cGAS core domain (K427E/K428E) bound with RU-521
|
SILVRRDAAPGASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDEEHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF
|
Protein
| 372
|
polypeptide(L)
| 1
| 43.486
|
Cyclic GMP-AMP synthase
|
2.7.7.86
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 372
| 1
| 1
| 1
|
Monomer
|
A1
|
CIT
|
C6 H8 O7
| 192.124
|
CITRIC ACID
|
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
|
C(C(=O)O)C(CC(=O)O)(C(=O)O)O
| null | 8,108
|
7LFO
|
X-RAY DIFFRACTION
| 3.04
| 59.59
|
VAPOR DIFFUSION, HANGING DROP
| 7.5
|
140 g/L PEG8000, 100 mM HEPES, 200 mM magnesium acetate, pH 7.5
| 277.15
|
2021-01-18
|
2021-05-26
| 2,455
| 1
| 329
| 146
| null | 38.46
| 1
|
1.94
|
experimental
| 47.258
| 0.243
| 0.2004
|
Protein Tyrosine Phosphatase 1B
|
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPHNLEHHHHHH
|
Protein
| 329
|
polypeptide(L)
| 1
| 38.437
|
Tyrosine-protein phosphatase non-receptor type 1
|
3.1.3.48
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 329
| 1
| 1
| 1
|
Monomer
|
A1
|
MG
|
Mg
| 24.305
|
MAGNESIUM ION
|
InChI=1S/Mg/q+2
|
[Mg+2]
| null | 5,836
|
8A2D
|
X-RAY DIFFRACTION
| 1.8
| 31.79
|
VAPOR DIFFUSION, SITTING DROP
| 6.5
|
20% PEG Smear High, 0.1M MES
| 293
|
2022-06-03
|
2022-10-19
| 2,770
| 1
| 326
| 387
| null | 38.27
| 1
|
1.11
|
experimental
| 15.73
| 0.1788
| 0.1632
|
EGFR kinase domain (L858R/V948R) in complex with 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-thiazol-2-yl-acetamide
|
GSMNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG
|
Protein
| 326
|
polypeptide(L)
| 1
| 37.327
|
Epidermal growth factor receptor
|
2.7.10.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 326
| 1
| 1
| 1
|
Monomer
|
A1
|
EDO
|
C2 H6 O2
| 62.068
|
1,2-ETHANEDIOL
|
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
|
C(CO)O
| null | 11,536
|
5MPK
|
X-RAY DIFFRACTION
| 2.09
| 41.15
|
VAPOR DIFFUSION, HANGING DROP
| 7.5
|
0.1 M HEPES-Na, pH7.5, 0.2 M MgCl2, 25% P3350
| 277
|
2016-12-16
|
2018-01-17
| 2,022
| 2
| 238
| 127
| null | 29.32
| 1
|
1.9
|
experimental
| null | 0.2391
| 0.1828
|
Crystal structure of CREBBP bromodomain complexed with DK19
|
SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
Protein
| 119
|
polypeptide(L)
| 2
| 14.223
|
CREB-binding protein
|
2.3.1.48
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 119
| 1
| 1
| 1
|
Monomer
|
A1
|
0BC
|
C21 H18 N6 O3 S
| 434.471
|
~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
|
InChI=1S/C21H18N6O3S/c1-3-30-19-5-4-13(12(2)28)9-17(19)23-21(29)16-7-14(18-10-31-11-22-18)6-15(8-16)20-24-26-27-25-20/h4-11H,3H2,1-2H3,(H,23,29)(H,24,25,26,27)
|
CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(=O)C
| null | 10,605
|
7PNR
|
X-RAY DIFFRACTION
| 2.29
| 46.21
|
VAPOR DIFFUSION, SITTING DROP
| null |
Malic acid/NaOH pH 7.0, PEG 3350
| 289
|
2021-09-07
|
2021-09-29
| 1,020
| 1
| 121
| 59
| 3
| 13.85
| 1
|
1.6
|
experimental
| 27.906
| 0.20103
| 0.18981
|
Human Angiogenin mutant-S28AT36AS37A
|
QDNSRYTHFLTQHYDAKPQGRDDRYCEAIMRRRGLAAPCKDINTFIHGNKRSIKAICENKNGNPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRATAGFRNVVVACENGLPVHLDQSIFR
|
Protein
| 121
|
polypeptide(L)
| 1
| 13.853
|
Angiogenin
|
3.1.27
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 121
| 1
| 1
| 1
|
Monomer
|
A1
| null | null | null | null | null | null | null | 7,401
|
7U99
|
X-RAY DIFFRACTION
| 3.41
| 63.95
|
VAPOR DIFFUSION, HANGING DROP
| 6.5
|
0.1 M MES pH 6.5, 1.1 M Sodium Citrate
| 293
|
2022-03-10
|
2022-11-23
| 2,490
| 1
| 331
| 24
| null | 38.26
| 1
|
2.5
|
experimental
| 69.706
| 0.2139
| 0.187
|
EGFR kinase in complex with a macrocyclic inhibitor
|
GSTSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG
|
Protein
| 331
|
polypeptide(L)
| 1
| 37.636
|
Epidermal growth factor receptor
|
2.7.10.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 331
| 1
| 1
| 1
|
Monomer
|
A1
|
M0R
|
C21 H22 Cl N3 O5
| 431.869
|
19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine
|
InChI=1S/C21H22ClN3O5/c1-26-19-12-16-15-11-20(19)30-9-7-28-5-4-27-6-8-29-18-3-2-14(22)10-17(18)25-21(15)24-13-23-16/h2-3,10-13H,4-9H2,1H3,(H,23,24,25)
|
COc1cc2c3cc1OCCOCCOCCOc4ccc(cc4Nc3ncn2)Cl
|
Y
| 11,247
|
5QD3
|
X-RAY DIFFRACTION
| 3.16
| 61.08
|
hanging drop
| null |
CRYSTALS WERE GROWN AT 19C BY VAPOUR DIFFUSION IN HANGING DROPS FROM 1.0M AMMONIUM SULFATE IN WATER. PROTEIN STOCK WAS
BACE MUT46B BATCH XVI 7.0MG/ML IN 10MM TRIS-HCL PH 7.4, 25MM NACL, WITH A 6-FOLD EXCESS OF BMC010 ADDED FROM A 50MM
STOCK SOLUTION IN 90% DMSO-D6 (1.7% DMSO IN DROP). A SOLUTION CONTAINING 1.2M AMMONIUM SULFATE, 25% GLYCEROL, 1MM BMC010
AND 1.8% DMSO WAS USED AS CRYO-PROTECTANT.
| 292
|
2017-12-01
|
2020-06-03
| 9,374
| 3
| 1,206
| 353
| 9
| 135.9
| 1
|
2.46
|
experimental
| 47.78
| 0.2
| 0.164
|
Crystal structure of BACE complex with BMC010
|
GPDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
Protein
| 402
|
polypeptide(L)
| 3
| 44.777
|
Beta-secretase 1
|
3.4.23.46
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 402
| 1
| 1
| 1
|
Monomer
|
A1
|
E6M
|
C32 H49 N3 O3
| 523.75
|
(10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
|
InChI=1S/C32H49N3O3/c1-23(2)27-13-10-12-25(16-27)20-33-21-31(36)30-15-24(3)11-8-6-5-7-9-14-34-29-18-26(22-38-4)17-28(19-29)32(37)35-30/h10,12-13,16-19,23-24,30-31,33-34,36H,5-9,11,14-15,20-22H2,1-4H3,(H,35,37)/t24-,30+,31-/m1/s1
|
CC1CCCCCCCNc2cc(cc(c2)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O)COC
| null | 2,907
|
8B78
|
X-RAY DIFFRACTION
| 2.75
| 55.23
|
VAPOR DIFFUSION, SITTING DROP
| null |
PEG 3350
LITHIUM SULFATE
| 293
|
2022-09-29
|
2023-07-12
| 1,524
| 1
| 168
| 124
| null | 20.11
| 1
|
1.11
|
experimental
| 20.835
| 0.2357
| 0.2236
|
KRasG12C ligand complex
|
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVDDAFYTLVREIRKHK
|
Protein
| 168
|
polypeptide(L)
| 1
| 19.195
|
GTPase KRas
|
3.6.5.2
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 168
| 1
| 1
| 1
|
Monomer
|
A1
|
MG
|
Mg
| 24.305
|
MAGNESIUM ION
|
InChI=1S/Mg/q+2
|
[Mg+2]
| null | 8,522
|
8B6M
|
X-RAY DIFFRACTION
| 2.65
| 53.5
|
VAPOR DIFFUSION, SITTING DROP
| 8.5
|
100 mM Tris, 22% w/v PEG3350, 200 mM Li2SO4, 250 mM NaCl, 20% v/v glycerol
| 277.15
|
2022-09-27
|
2023-10-11
| 3,703
| 4
| 438
| 200
| null | 51.41
| 2
|
1.6
|
experimental
| 27.2
| 0.2194
| 0.1849
|
Tankyrase 2 in complex with an inhibitor
|
SMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMK
|
Protein
| 171
|
polypeptide(L)
| 2
| 19.482
|
Poly [ADP-ribose] polymerase tankyrase-2
|
2.4.2.30
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 219
| 2
| 2
| 1
|
Hetero 2-mer
|
A1, B1
|
OY6
|
C30 H27 N5 O4 S
| 553.631
|
~{N}-(2-methoxyphenyl)-4-[[2-(4-oxidanylidene-3~{H}-quinazolin-2-yl)ethyl-(thiophen-2-ylmethyl)carbamoyl]amino]benzamide
|
InChI=1S/C30H27N5O4S/c1-39-26-11-5-4-10-25(26)33-28(36)20-12-14-21(15-13-20)31-30(38)35(19-22-7-6-18-40-22)17-16-27-32-24-9-3-2-8-23(24)29(37)34-27/h2-15,18H,16-17,19H2,1H3,(H,31,38)(H,33,36)(H,32,34,37)
|
COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)N(CCC3=Nc4ccccc4C(=O)N3)Cc5cccs5
|
Y
| 6,429
|
5NIA
|
X-RAY DIFFRACTION
| 2.46
| 50
|
VAPOR DIFFUSION, HANGING DROP
| null |
8% (w/v) PEG 20 000, 15% (w/v) PEG MME 550, 100 mM Hepes/MOPS pH 7.7-8.0, 15 mM CaCl2, 15 mM MgCl2
| 294
|
2017-03-23
|
2017-08-23
| 5,308
| 1
| 617
| 360
| null | 70.26
| 1
|
1.764
|
experimental
| 47.94
| 0.2074
| 0.1801
|
Crystal structure of human LTA4H mutant D375N in open conformation (crystal form I)
|
MHHHHHHPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPNVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD
|
Protein
| 617
|
polypeptide(L)
| 1
| 70.192
|
Leukotriene A-4 hydrolase
|
3.3.2.6
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 617
| 1
| 1
| 1
|
Monomer
|
A1
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 3,538
|
7A2H
|
X-RAY DIFFRACTION
| 2.67
| 53.88
|
VAPOR DIFFUSION, SITTING DROP
| null |
Reservoir composition: 28 % (w/v) PEG6000, 0.9 M LiCl, 0.1 M, Tris/HCl, pH 8.5; drop composition prior to equilibration: 0.01 ml reservoir solution + 0.02 ml CK2alpha' (mutant Cys336Ser)/inhibitor MB002 mixture (0.180 ml 6 mg/ml CK2alpha'Cys336Ser, 0.5 M NaCl, 25 mM Tris/HCl, pH 8.5, mixed and pre-equilibrated with 0.02 ml 10 mM MB002 in dimethyl sulfoxide); the initial inhibitor MB002 was replaced by the inhibitor 5,6,7-tribromo-1H-imidazo[4,5-b]pyridine by extensive crystal soaking.
| 293
|
2020-08-18
|
2020-12-09
| 3,304
| 1
| 364
| 433
| null | 43.42
| 1
|
1.01
|
experimental
| 17.38
| 0.1495
| 0.1426
|
Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-imidazo[4,5-b]pyridine
|
MGSSHHHHHHSQDPMPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQSQPSADNAVLSSGLTAAR
|
Protein
| 364
|
polypeptide(L)
| 1
| 42.88
|
Casein kinase II subunit alpha'
|
2.7.11.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 364
| 1
| 1
| 1
|
Monomer
|
A1
|
QX2
|
C6 H2 Br3 N3
| 355.812
|
5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine
|
InChI=1S/C6H2Br3N3/c7-2-3(8)5(9)12-6-4(2)10-1-11-6/h1H,(H,10,11,12)
|
c1[nH]c2c(c(c(nc2n1)Br)Br)Br
|
Y
| 2,133
|
6T7Q
|
X-RAY DIFFRACTION
| 2.18
| 43.67
|
VAPOR DIFFUSION, HANGING DROP
| 5
|
50 mM Di-Ammoniumhydrogen citrate pH 5.0: 15 mg/mL hAR, 5.2 mg/mL DTT, 0.7 mg/mL NADP+, 5% (w/v) PEG 6000
Reservoir: 120 mM Di-Ammoniumhydrogen citrate pH 5.0, 20% (w/v) PEG 6000
Soaking-buffer: 120 mM Di-Ammoniumhydrogen citrate pH 5.0, 25% (w/v) PEG 6000
| 291
|
2019-10-23
|
2020-11-18
| 3,233
| 1
| 316
| 409
| null | 37.14
| 1
|
1.01
|
experimental
| 11.81
| 0.1322
| 0.1177
|
Human Aldose Reductase Mutant L301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
|
MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALASCTSHKDYPFHEEF
|
Protein
| 316
|
polypeptide(L)
| 1
| 35.856
|
Aldo-keto reductase family 1 member B1
|
1.1.1.300
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 316
| 1
| 1
| 1
|
Monomer
|
A1
|
4G7
|
C17 H14 F N O6
| 347.295
|
3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid
|
InChI=1S/C17H14FNO6/c18-12-4-5-13(14(7-12)25-9-15(20)21)16(22)19-8-10-2-1-3-11(6-10)17(23)24/h1-7H,8-9H2,(H,19,22)(H,20,21)(H,23,24)
|
c1cc(cc(c1)C(=O)O)CNC(=O)c2ccc(cc2OCC(=O)O)F
|
Y
| 1,897
|
5RW3
|
X-RAY DIFFRACTION
| 2.11
| 41.62
|
VAPOR DIFFUSION, SITTING DROP
| 6.5
|
30 mM sodium nitrate, 30 mM dibasic sodium phosphate, 30 mM ammonium sulfate, 100 mM MES/imidazole, pH 6.5, 20% PEG500 MME, 10% PEG20000
| 293
|
2020-10-30
|
2020-11-11
| 4,745
| 1
| 463
| 442
| null | 53.35
| 1
|
1.37
|
experimental
| 18.421
| 0.196
| 0.1707
|
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2064898339
|
SMEQPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTSQFVSKNGPGTVDSQGQIEFLRCYATLKTKSQTKFYLEFHSSCLESFVKSQEGENEEGSEGELVVKFGETLPKLKPIISDPEYLLDQHILISIKSSDSDESYGEGCIALRLEATETQLPIYTPLTHHGELTGHFQGEIKLQTSQ
|
Protein
| 463
|
polypeptide(L)
| 1
| 52.878
|
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1
|
3.1.3.86
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 463
| 1
| 1
| 1
|
Monomer
|
A1
|
WLY
|
C14 H19 N O2
| 233.306
|
2-(4-methylphenyl)-N-{[(2S)-oxolan-2-yl]methyl}acetamide
|
InChI=1S/C14H19NO2/c1-11-4-6-12(7-5-11)9-14(16)15-10-13-3-2-8-17-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)/t13-/m0/s1
|
Cc1ccc(cc1)CC(=O)NCC2CCCO2
| null | 8,188
|
8FPW
|
X-RAY DIFFRACTION
| 2.31
| 46.85
|
VAPOR DIFFUSION, HANGING DROP
| 8
|
20-24% PEG8K, 15% Dioxane, 0.1M Tris pH8.0
| 277
|
2023-01-05
|
2024-06-05
| 1,756
| 1
| 183
| 231
| null | 21.25
| 1
|
1.4
|
experimental
| null | 0.2079
| 0.1781
|
Crystal structure of tumor related RhoA mutant A161V in complex with GDP
|
GSMAAIRKKLVIVGDGACGKTCLLIVNSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSVKTKDGVREVFEMATRAALQA
|
Protein
| 183
|
polypeptide(L)
| 1
| 20.607
|
Transforming protein RhoA
|
3.6.5.2
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 183
| 1
| 1
| 1
|
Monomer
|
A1
|
MG
|
Mg
| 24.305
|
MAGNESIUM ION
|
InChI=1S/Mg/q+2
|
[Mg+2]
|
Y
| 11,438
|
6FCK
|
X-RAY DIFFRACTION
| 2.42
| 49.1
|
VAPOR DIFFUSION, HANGING DROP
| null |
16% Peg8k, 0.1M Caco pH 6.8, 0.15M AS
| 298
|
2017-12-20
|
2018-01-17
| 2,554
| 1
| 276
| 331
| null | 32.27
| 1
|
1.9
|
experimental
| 21.7
| 0.214
| 0.174
|
CHK1 KINASE IN COMPLEX WITH COMPOUND 13
|
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRP
|
Protein
| 276
|
polypeptide(L)
| 1
| 31.841
|
Serine/threonine-protein kinase Chk1
|
2.7.11.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 276
| 1
| 1
| 1
|
Monomer
|
A1
|
D4Z
|
C20 H22 N4 O
| 334.415
|
2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide
|
InChI=1S/C20H22N4O/c21-20(25)15-8-9-17(23-14-7-4-10-22-12-14)16-11-18(24-19(15)16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,22-24H,4,7,10,12H2,(H2,21,25)/t14-/m0/s1
|
c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)NC4CCCNC4
|
Y
| 8,713
|
5OYF
|
X-RAY DIFFRACTION
| 1.98
| 37.81
|
VAPOR DIFFUSION, HANGING DROP
| 6.5
|
112.5mM Mes pH 6.5, 35% glycerol ethoxylate, 180 mM ammonium acetate
| 298
|
2017-09-08
|
2018-02-28
| 3,086
| 1
| 342
| 201
| null | 41.64
| 1
|
1.54
|
experimental
| 30.35
| 0.216
| 0.185
|
The crystal structure of CK2alpha in complex with compound 31
|
SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKREAMEHPYFYTVVK
|
Protein
| 342
|
polypeptide(L)
| 1
| 40.786
|
Casein kinase II subunit alpha
|
2.7.11.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 342
| 1
| 1
| 1
|
Monomer
|
A1
|
B4Q
|
C25 H27 N3
| 369.502
|
2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine
|
InChI=1S/C25H27N3/c1-3-20-8-4-5-9-22(20)21-13-12-19(16-18(21)2)17-26-15-14-25-27-23-10-6-7-11-24(23)28-25/h4-13,16,26H,3,14-15,17H2,1-2H3,(H,27,28)
|
CCc1ccccc1c2ccc(cc2C)CNCCc3[nH]c4ccccc4n3
|
Y
| 5,180
|
6YVY
|
X-RAY DIFFRACTION
| 2.82
| 56.34
|
VAPOR DIFFUSION, HANGING DROP
| 7.5
|
15% PEG 3350
| 294
|
2020-04-28
|
2021-02-10
| 9,023
| 4
| 1,128
| 507
| 4
| 131.15
| 1
|
1.918
|
experimental
| 39.24
| 0.2353
| 0.2141
|
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
|
GSGSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQQEE
|
Protein
| 282
|
polypeptide(L)
| 4
| 32.304
|
Focal adhesion kinase 1
|
2.7.10.2
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 282
| 1
| 1
| 1
|
Monomer
|
A1
|
P1E
|
C19 H25 F3 N6 O2 S
| 458.501
|
4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
|
InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1
|
CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)NC3CCCC3N(C)C)C(F)(F)F
|
Y
| 9,174
|
5VUB
|
X-RAY DIFFRACTION
| 3.27
| 62.43
|
VAPOR DIFFUSION, HANGING DROP
| 5.5
|
100MM CITRATE BUFFER, PH 5.5, 200MM NACL, 1M NH4HPO4
| 293
|
2017-05-18
|
2017-12-13
| 2,501
| 1
| 298
| 238
| null | 34.69
| 1
|
2.0
|
experimental
| 32.39
| 0.1837
| 0.1603
|
Pim1 Kinase in complex with a benzofuranone inhibitor
|
MKEKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSKSGPSSGENLYFQ
|
Protein
| 298
|
polypeptide(L)
| 1
| 34.204
|
Serine/threonine-protein kinase pim-1
|
2.7.11.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 298
| 1
| 1
| 1
|
Monomer
|
A1
|
GOL
|
C3 H8 O3
| 92.094
|
GLYCEROL
|
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
|
C(C(CO)O)O
| null | 8,067
|
5NK9
|
X-RAY DIFFRACTION
| 1.96
| 37.36
|
VAPOR DIFFUSION, SITTING DROP
| 6.5
|
37.5% MPD/PEG1000/PEG3350 (MD), 0.1 M Amino Acids Mix (MD), 0.1 M Hepes pH6.5
| 291
|
2017-03-31
|
2017-06-07
| 2,653
| 1
| 306
| 261
| null | 34.96
| 1
|
1.588
|
experimental
| null | 0.1945
| 0.1621
|
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2e
|
GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG
|
Protein
| 306
|
polypeptide(L)
| 1
| 34.463
|
Ephrin type-A receptor 2
|
2.7.10.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 306
| 1
| 1
| 1
|
Monomer
|
A1
|
912
|
C25 H29 Cl N4 O3 S
| 501.041
|
(2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide
|
InChI=1S/C25H29ClN4O3S/c1-15-5-3-8-19(26)21(15)30-23(32)20-14-27-24(34-20)29-18-7-4-6-16(13-18)22(31)28-17-9-11-25(2,33)12-10-17/h3-8,13,17,20,33H,9-12,14H2,1-2H3,(H,27,29)(H,28,31)(H,30,32)/t17-,20-,25-/m1/s1
|
Cc1cccc(c1NC(=O)C2CNC(=Nc3cccc(c3)C(=O)NC4CCC(CC4)(C)O)S2)Cl
| null | 7,746
|
5EHV
|
X-RAY DIFFRACTION
| 2.08
| 40.81
|
VAPOR DIFFUSION, SITTING DROP
| null |
ammonium sulfate, tris-chloride
| 280
|
2015-10-29
|
2016-03-09
| 2,578
| 1
| 260
| 382
| null | 29.83
| 1
|
1.208
|
experimental
| null | 0.1746
| 0.1532
|
human carbonic anhydrase II in complex with ligand
|
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Protein
| 260
|
polypeptide(L)
| 1
| 29.289
|
Carbonic anhydrase 2
|
4.2.1.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 260
| 1
| 1
| 1
|
Monomer
|
A1
|
5ON
|
C18 H16 O5
| 312.317
|
(~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
|
InChI=1S/C18H16O5/c19-17(20)8-7-13-3-2-6-16(10-13)23-12-15-5-1-4-14(9-15)11-18(21)22/h1-10H,11-12H2,(H,19,20)(H,21,22)/b8-7+
|
c1cc(cc(c1)COc2cccc(c2)C=CC(=O)O)CC(=O)O
| null | 1,817
|
5VLR
|
X-RAY DIFFRACTION
| 2.6
| 53.2
|
VAPOR DIFFUSION
| null |
NULL, VAPOR DIFFUSION, TEMPERATURE
293K
| 300
|
2017-04-26
|
2017-06-07
| 8,448
| 2
| 1,183
| 24
| null | 137.48
| 2
|
2.8
|
experimental
| 87.32
| 0.279
| 0.208
|
CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR
|
NQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKT
|
Protein
| 1,013
|
polypeptide(L)
| 1
| 115.959
|
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
|
2.7.1.153
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 1,013
| 1
| 1
| 1
|
Monomer
|
A1
|
9EM
|
C25 H25 F3 N8 O2
| 526.514
|
4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one
|
InChI=1S/C25H25F3N8O2/c1-15(37)34-10-9-33(23(38)24(34,2)3)17-6-4-5-16(11-17)20-12-18(21-22(29)30-14-32-36(20)21)19-7-8-31-35(19)13-25(26,27)28/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,29,30,32)
|
CC(=O)N1CCN(C(=O)C1(C)C)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5CC(F)(F)F
| null | 11,551
|
5R56
|
X-RAY DIFFRACTION
| 2.01
| 38.94
|
VAPOR DIFFUSION, SITTING DROP
| 7.5
|
0.1M HEPES pH 7.5, 0.3M sodium/potassium phosphate, 15% PEG Smear High, 20% ethylene glycol
| 277
|
2020-02-28
|
2020-07-01
| 2,458
| 1
| 304
| 163
| null | 33.43
| 1
|
1.51
|
experimental
| 24.013
| 0.2156
| 0.1839
|
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13688a
|
SMDPEVTLLLQCPGGGLPQEQIQAELSPAHDRRPLPGGDEAITAIWETRLKAQPWLFDAPKFRLHSATLAPIGSRGPQLLLRLGLTSYRDFLGTNWSSSAAWLRQQGATDWGDTQAYLADPLGVGAALATADDFLVFLRRSRQVAEAPGLVDVPGGHPEPQALCPGGSPQHQDLAGQLVVHELFSSVLQEICDEVNLPLLTLSQPLLLGIARNETSAGRASAEFYVQCSLTSEQVRKHYLSGGPEAHESTGIFFVETQNVRRLPETEMWAELCPSAKGAIILYNRVQGSPTGAALGSPALLPPL
|
Protein
| 304
|
polypeptide(L)
| 1
| 32.707
|
Uridine diphosphate glucose pyrophosphatase NUDT22
|
3.6.1.45
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 304
| 1
| 1
| 1
|
Monomer
|
A1
|
S07
|
C14 H19 N O3
| 249.306
|
2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone
|
InChI=1S/C14H19NO3/c1-11-3-4-13(12(2)9-11)18-10-14(16)15-5-7-17-8-6-15/h3-4,9H,5-8,10H2,1-2H3
|
Cc1ccc(c(c1)C)OCC(=O)N2CCOCC2
| null | 1,937
|
4YXO
|
X-RAY DIFFRACTION
| 2.08
| 40.75
|
VAPOR DIFFUSION, HANGING DROP
| 7.8
|
2.5 uL of the protein solution (10 mg/ml hCAII in 50 mM Tris pH 7.8) were mixed with 2.5 uL of the well solution (2.7 M (NH4)SO4, 100 mM Tris, pH 7.8, saturated with p-chloromercurybenzoicacid) and placed as a hanging drop. Crystals appeared after several days. The crystals were soaked in 3.0 M (NH4)SO4, 100 mM Tris, pH 7.8, saturated with the inhibitor, for 1 day.
| 291
|
2015-03-23
|
2016-02-03
| 2,362
| 1
| 260
| 239
| null | 30.14
| 1
|
1.06
|
experimental
| null | 0.164
| 0.1486
|
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (3).
|
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Protein
| 260
|
polypeptide(L)
| 1
| 29.289
|
Carbonic anhydrase 2
|
4.2.1.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 260
| 1
| 1
| 1
|
Monomer
|
A1
|
MBO
|
C7 H5 Hg O2
| 321.703
|
MERCURIBENZOIC ACID
|
InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);
|
c1cc(ccc1C(=O)O)[Hg]
| null | 337
|
7U4I
|
X-RAY DIFFRACTION
| 2.18
| 43.47
|
MICROBATCH
| 7
|
0.2 M potassium thiocyanate and 20% (w/v) PEG 3350
| 291
|
2022-02-28
|
2022-12-07
| 2,811
| 2
| 384
| 179
| null | 44.32
| 1
|
1.97
|
experimental
| 31.7419
| 0.2458
| 0.2007
|
Crystal structure of human GPX4-U46C-R152H in complex with CDS9
|
MGSSHHHHHHSSGLVPRGSHMLEAASRDDWRCARSMHEFSAKDIDGHMVNLDKYRGFVCIVTNVASQCGKTEVNYTQLVDLHARYAECGLRILAFPCNQFGKQEPGSNEEIKEFAAGYNVKFDMFSKICVNGDDAHPLWKWMKIQPKGKGILGNAIKWNFTKFLIDKNGCVVKHYGPMEEPLVIEKDLPHYF
|
Protein
| 192
|
polypeptide(L)
| 2
| 21.869
|
Phospholipid hydroperoxide glutathione peroxidase
|
1.11.1.12
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 192
| 1
| 1
| 1
|
Monomer
|
A1
|
L9U
|
C7 H8 Br N O S
| 234.114
|
2-bromo-N-[(thiophen-2-yl)methyl]acetamide
|
InChI=1S/C7H8BrNOS/c8-4-7(10)9-5-6-2-1-3-11-6/h1-3H,4-5H2,(H,9,10)
|
c1cc(sc1)CNC(=O)CBr
| null | 2,335
|
5KW2
|
X-RAY DIFFRACTION
| 3.12
| 60.54
|
LIPIDIC CUBIC PHASE
| null |
0.1 M Tris HCl, pH 8.5, 30% PEG 400, 0.2 M ammonium formate.
| 298
|
2016-07-15
|
2018-05-02
| 3,237
| 1
| 491
| 52
| 1
| 53.73
| 1
|
2.76
|
experimental
| 41.374
| 0.2727
| 0.2304
|
The extra-helical binding site of GPR40 and the structural basis for allosteric agonism and incretin stimulation
|
MDYKDDDDKGSATMDLPPQLSFGLYVAAFALGFPLNVLAIRGATAHARLRLTPSAVYALNLGCSDLLLTVSLPLKAVEALASGAWPLPASLCPVFAVAHFAPLYAGGGFLAALSAARYLGAAFPLGYQAFRRPCYSWGVCAAIWALVLCHLGLVFGLEAPGGWLDHSNTSLGINTPVNGSPVCLEAWDPASAGPARFSLSLLLFFLPLAITAFCFVGCLRALARGSNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYGSLTHRRKLRAAWVAGGALLTLLLCVGPYNASNVASFLYPNLGGSWRKLGLITGAWSVVLNPLVTGYLGRGPGLKTVCAARTQGGKSQKAENLYFQGHHHHHHHH
|
Protein
| 491
|
polypeptide(L)
| 1
| 53.102
|
Free fatty acid receptor 1,Lysozyme,Free fatty acid receptor 1
|
3.2.1.17
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 491
| 1
| 1
| 1
|
Monomer
|
A1
|
6XQ
|
C38 H45 N3 O5
| 623.781
|
(3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid
|
InChI=1S/C38H45N3O5/c1-24-7-6-8-35(39-24)41(23-38(2,3)4)37(44)30-14-13-29(45-5)21-32(30)40-17-15-26(16-18-40)33-20-28-12-11-27(19-34(28)46-33)31(22-36(42)43)25-9-10-25/h6-8,11-14,19-21,25-26,31H,9-10,15-18,22-23H2,1-5H3,(H,42,43)/t31-/m0/s1
|
Cc1cccc(n1)N(CC(C)(C)C)C(=O)c2ccc(cc2N3CCC(CC3)c4cc5ccc(cc5o4)C(CC(=O)O)C6CC6)OC
| null | 4,395
|
5SKJ
|
X-RAY DIFFRACTION
| 2.6
| 52.74
|
VAPOR DIFFUSION, SITTING DROP
| 7.5
|
5-20 mg/mL protein in 25mM HEPES/NaOH pH7.5, 150mM NaCl, 50mM BME mixed 1:1 with reservoir 0.1M HEPES/NaOH pH7.5, 30% PEG550MME, 50mM MgCl2
| 295
|
2022-02-01
|
2022-10-12
| 10,527
| 4
| 1,372
| 277
| 4
| 159.22
| 1
|
2.74
|
experimental
| 45.162
| 0.2489
| 0.166
|
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
|
GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED
|
Protein
| 343
|
polypeptide(L)
| 4
| 39.413
|
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
|
3.1.4.17
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 343
| 1
| 1
| 1
|
Monomer
|
A1
|
KG3
|
C22 H22 N6 O2
| 402.449
|
6-cyclopropyl-N-{2-[2-(methylamino)-2-oxoethyl]phenyl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
|
InChI=1S/C22H22N6O2/c1-23-20(29)10-15-4-2-3-5-17(15)28-22(30)21-19(26-16-11-24-13-25-12-16)9-8-18(27-21)14-6-7-14/h2-5,8-9,11-14,26H,6-7,10H2,1H3,(H,23,29)(H,28,30)
|
CNC(=O)Cc1ccccc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
|
Y
| 2,072
|
8T2H
|
X-RAY DIFFRACTION
| 2.27
| 45.86
|
VAPOR DIFFUSION, HANGING DROP
| 6
|
1.8 M sodium malonate, 1.3% PEG 400
| 298
|
2023-06-06
|
2024-05-15
| 6,053
| 2
| 730
| 354
| null | 86.18
| 1
|
1.85
|
experimental
| 21.451
| 0.21303
| 0.16329
|
DYRK1A complex with DYR530
|
DSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTS
|
Protein
| 365
|
polypeptide(L)
| 2
| 42.439
|
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
|
2.7.11.23
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 365
| 1
| 1
| 1
|
Monomer
|
A1
|
XIR
|
C23 H24 F N7
| 417.482
|
(4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine
|
InChI=1S/C23H24FN7/c1-15-27-20-5-4-19(16-7-8-26-22(25)13-16)28-23(20)31(15)17-3-6-21(18(24)14-17)30-11-9-29(2)10-12-30/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26)
|
Cc1nc2ccc(nc2n1c3ccc(c(c3)F)N4CCN(CC4)C)c5ccnc(c5)N
|
Y
| 8,639
|
7RNY
|
X-RAY DIFFRACTION
| 2.09
| 41.06
|
VAPOR DIFFUSION, HANGING DROP
| 7.8
|
1.6 M sodium citrate, 50 mM tris base
| 293
|
2021-07-30
|
2022-06-08
| 2,323
| 1
| 260
| 215
| null | 29.77
| 1
|
1.29
|
experimental
| 12.871
| 0.174
| 0.154
|
Carbonic Anhydrase II in complex with 3-ureido benzenesulfonamide derivative
|
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Protein
| 260
|
polypeptide(L)
| 1
| 29.289
|
Carbonic anhydrase 2
|
4.2.1.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 260
| 1
| 1
| 1
|
Monomer
|
A1
|
65M
|
C15 H17 N3 O3 S
| 319.379
|
3-{[benzyl(methyl)carbamoyl]amino}benzene-1-sulfonamide
|
InChI=1S/C15H17N3O3S/c1-18(11-12-6-3-2-4-7-12)15(19)17-13-8-5-9-14(10-13)22(16,20)21/h2-10H,11H2,1H3,(H,17,19)(H2,16,20,21)
|
CN(Cc1ccccc1)C(=O)Nc2cccc(c2)S(=O)(=O)N
|
Y
| 1,726
|
5CLS
|
X-RAY DIFFRACTION
| 2.74
| 55.08
|
VAPOR DIFFUSION, SITTING DROP
| 5.4
|
Na Citrate, Tert-butanol
| 292
|
2015-07-16
|
2016-01-13
| 3,351
| 1
| 371
| 329
| 1
| 42.51
| 1
|
1.75
|
experimental
| 22.373
| 0.18885
| 0.16001
|
Structure of human methionine aminopeptidase-2 complexed with spiroepoxytriazole inhibitor (+)-31a
|
GPKVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY
|
Protein
| 371
|
polypeptide(L)
| 1
| 41.51
|
Methionine aminopeptidase 2
|
3.4.11.18
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 371
| 1
| 1
| 1
|
Monomer
|
A1
|
DMS
|
C2 H6 O S
| 78.133
|
DIMETHYL SULFOXIDE
|
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
|
CS(=O)C
| null | 8,331
|
5FDC
|
X-RAY DIFFRACTION
| 2.08
| 40.81
|
VAPOR DIFFUSION, HANGING DROP
| null |
2.5 M ammonium sulphate, 0.3 M sodium chloride, 0.1 M Tris-HCl, pH 8.4 and 5 mM 4-(hydroxymercurybenzoate)
| 293
|
2015-12-16
|
2016-05-18
| 2,384
| 1
| 260
| 264
| null | 30.03
| 1
|
1.75
|
experimental
| null | 0.204
| 0.17
|
Crystal structure of Human Carbonic Anhydrase II in complex with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog.
|
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Protein
| 260
|
polypeptide(L)
| 1
| 29.289
|
Carbonic anhydrase 2
|
4.2.1.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 260
| 1
| 1
| 1
|
Monomer
|
A1
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 1,047
|
5LAB
|
X-RAY DIFFRACTION
| 2.26
| 45.26
|
VAPOR DIFFUSION, SITTING DROP
| 8
|
Tris, PEG6000, NNGH, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
| 293
|
2016-06-14
|
2016-08-10
| 1,508
| 1
| 159
| 236
| null | 18.18
| 1
|
1.34
|
experimental
| 21.754
| 0.1945
| 0.15515
|
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor NNGH
|
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
|
Protein
| 159
|
polypeptide(L)
| 1
| 17.616
|
Macrophage metalloelastase
|
3.4.24.65
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 159
| 1
| 1
| 1
|
Monomer
|
A1
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 7,706
|
4YYP
|
X-RAY DIFFRACTION
| 3.68
| 66.64
|
VAPOR DIFFUSION, SITTING DROP
| null |
Thin needles grew in precipitant solution containing 100 mM Hepes, pH 7.0, 20 mM MgCl2 and 22% Poly(acrylic acid sodium salt) 5100. After extensive optimization and seeding plate-like crystals were grown in a drop consisting of 50% PLK4-PB3/STIL-CC complex solution, 33.3% precipitant solution (100 mM phosphate/citrate pH 4.2, 40% (v/v) Ethanol, 5% (w/v) PEG 1000) and 16.7% of seed stock solution.
| 291
|
2015-03-24
|
2015-07-29
| 967
| 2
| 119
| 15
| null | 13.45
| 2
|
2.6
|
experimental
| 89.61
| 0.2542
| 0.2174
|
Crystal structure of human PLK4-PB3 in complex with STIL-CC
|
SAQLLKSVFVKNVGWATQLTSGAVWVQFNDGSQLVVQAGVSSISYTSPNGQTTRYGENEKLPDYIKQKLQCLSSILLMFSNPTPNFH
|
Protein
| 87
|
polypeptide(L)
| 1
| 9.573
|
Serine/threonine-protein kinase PLK4
|
2.7.11.21
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 119
| 2
| 2
| 1
|
Hetero 2-mer
|
A1, B1
|
CL
|
Cl
| 35.453
|
CHLORIDE ION
|
InChI=1S/ClH/h1H/p-1
|
[Cl-]
| null | 7,563
|
8Q69
|
X-RAY DIFFRACTION
| 2.12
| 41.9
|
VAPOR DIFFUSION, SITTING DROP
| 6.5
|
0.1 M MES pH 6.3-6.9, 50 mM Na2SO4, 18-25 % PEG 6000
| 290
|
2023-08-11
|
2024-08-21
| 4,919
| 2
| 552
| 405
| null | 66.81
| 1
|
1.96
|
experimental
| null | 0.2892
| 0.2423
|
Crystal structure of HsRNMT complexed with inhibitor DDD1060606
|
SQSRIFYLRNFNNWMKSVLIGEFLEKVRQKKKRDITVLDLGCGKGGDLLKWKKGRINKLVCTDIADVSVKQCQQRYEDMKNRRDSEYIFSAEFITADSSKELLIDKFRDPQMCFDICSCQFVCHYSFESYEQADMMLRNACERLSPGGYFIGTTPNSFELIRRLEASETESFGNEIYTVKFQKKGDYPLFGCKYDFNLEGVVDVPEFLVYFPLLNEMAKKYNMKLVYKKTFLEFYEEKIKNNENKMLLKRMGLGCLSKSEWEATSIYLVFAFEKQQ
|
Protein
| 276
|
polypeptide(L)
| 2
| 32.551
|
mRNA cap guanine-N7 methyltransferase
|
2.1.1.56
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 276
| 1
| 1
| 1
|
Monomer
|
A1
|
SAH
|
C14 H20 N6 O5 S
| 384.411
|
S-ADENOSYL-L-HOMOCYSTEINE
|
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
|
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
|
Y
| 2,815
|
6BH3
|
X-RAY DIFFRACTION
| 2.24
| 45.17
|
VAPOR DIFFUSION, SITTING DROP
| null |
1.2-1.35 M (NH4)2SO4, 0.1 M Tris-HCl (pH 8.6-9.2), 0-20% glycerol, 25 mM (Na/K) dibasic/monobasic phosphate
| 289
|
2017-10-29
|
2018-03-28
| 2,654
| 1
| 330
| 226
| null | 38.86
| 1
|
1.701
|
experimental
| null | 0.2157
| 0.1947
|
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (S)-N-(1-(3-isopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl)cyclopropanecarboxamide (Compound N55)
|
HNMAGVGPGGYAAEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTRVRPREAFGFEQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINVDISGMKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT
|
Protein
| 330
|
polypeptide(L)
| 1
| 37.945
|
Lysine-specific demethylase 5A, linked KDM5A JMJ domain
|
1.14.11
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 330
| 1
| 1
| 1
|
Monomer
|
A1
|
DQJ
|
C15 H22 N4 O2
| 290.361
|
N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
|
InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m0/s1
|
CC(C)c1cc(n[nH]1)C(=O)N2CCC(C2)NC(=O)C3CC3
|
Y
| 8,161
|
5OS0
|
X-RAY DIFFRACTION
| 2.79
| 55.84
|
VAPOR DIFFUSION, SITTING DROP
| 8.5
|
0.1 M Tris, pH 8.5: 0.5 M NaCl: 0.2 M MgCl2: 32.5 % v/v PEG 3350
| 298
|
2017-08-16
|
2017-11-01
| 2,333
| 1
| 265
| 141
| null | 31.51
| 1
|
1.74
|
experimental
| 43.1512
| 0.2635
| 0.2173
|
Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment
|
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS
|
Protein
| 265
|
polypeptide(L)
| 1
| 30.798
|
Aurora kinase A
|
2.7.11.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 265
| 1
| 1
| 1
|
Monomer
|
A1
|
MG
|
Mg
| 24.305
|
MAGNESIUM ION
|
InChI=1S/Mg/q+2
|
[Mg+2]
| null | 9,936
|
4WZX
|
X-RAY DIFFRACTION
| 2.19
| 43.83
|
VAPOR DIFFUSION, SITTING DROP
| 6.5
|
50mM MES pH 6.5, 5mM Cobalt chloride, 800mM ammonium sulfate
| 295
|
2014-11-20
|
2015-06-03
| 896
| 2
| 118
| 69
| null | 13.44
| 2
|
1.3859
|
experimental
| null | 0.18
| 0.1513
|
ULK3 regulates cytokinetic abscission by phosphorylating ESCRT-III proteins
|
GPHMGTSARDLLREMARDKPRLLAALEVASAAMAKEEAAGGEQDALDLYQHSLGELLLLLAAEPPGRRRELLHTEVQNLMARAEYLKEQVKMRES
|
Protein
| 95
|
polypeptide(L)
| 1
| 10.551
|
Serine/threonine-protein kinase ULK3
|
2.7.11.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 118
| 2
| 2
| 1
|
Hetero 2-mer
|
A1, B1
|
CO
|
Co
| 58.933
|
COBALT (II) ION
|
InChI=1S/Co/q+2
|
[Co+2]
| null | 2,320
|
5RYC
|
X-RAY DIFFRACTION
| 2.1
| 41.44
|
VAPOR DIFFUSION, SITTING DROP
| 6.5
|
30 mM sodium nitrate, 30 mM dibasic sodium phosphate, 30 mM ammonium sulfate, 100 mM MES/imidazole, pH 6.5, 20% PEG500 MME, 10% PEG20000
| 293
|
2020-10-30
|
2020-11-11
| 4,790
| 1
| 463
| 441
| null | 53.28
| 1
|
1.56
|
experimental
| 18.459
| 0.2051
| 0.174
|
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z18197050
|
SMEQPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTSQFVSKNGPGTVDSQGQIEFLRCYATLKTKSQTKFYLEFHSSCLESFVKSQEGENEEGSEGELVVKFGETLPKLKPIISDPEYLLDQHILISIKSSDSDESYGEGCIALRLEATETQLPIYTPLTHHGELTGHFQGEIKLQTSQ
|
Protein
| 463
|
polypeptide(L)
| 1
| 52.878
|
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1
|
3.1.3.86
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 463
| 1
| 1
| 1
|
Monomer
|
A1
|
WL1
|
C8 H8 O2 S
| 168.213
|
methyl 4-sulfanylbenzoate
|
InChI=1S/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3
|
COC(=O)c1ccc(cc1)S
| null | 8,268
|
6HWO
|
X-RAY DIFFRACTION
| 2.62
| 53.1
|
VAPOR DIFFUSION, HANGING DROP
| 7.5
|
24% PEG 3350, 30% Ethylene Glycol, 0.1 M HEPES pH 7.5
| 293
|
2018-10-12
|
2019-07-24
| 11,546
| 4
| 1,456
| 590
| null | 174.3
| 1
|
1.99
|
experimental
| 43.247
| 0.25539
| 0.19819
|
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1335
|
GSHMIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAPDDPEEGRQGQTEKFQFELTL
|
Protein
| 364
|
polypeptide(L)
| 4
| 41.808
|
cAMP-specific 3',5'-cyclic phosphodiesterase 4D
|
3.1.4.53
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 364
| 1
| 1
| 1
|
Monomer
|
A1
|
PEG
|
C4 H10 O3
| 106.12
|
DI(HYDROXYETHYL)ETHER
|
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
|
C(COCCO)O
| null | 9,696
|
8YGZ
|
X-RAY DIFFRACTION
| 2.5
| 50.83
|
VAPOR DIFFUSION, SITTING DROP
| null |
0.2M Li2SO4, 0.1M Tris-HCl pH8.5, 30% PEG4,000
| 293
|
2024-02-27
|
2024-03-13
| 2,542
| 1
| 314
| 176
| null | 36.31
| 1
|
2.1
|
experimental
| 44.21
| 0.254
| 0.1949
|
The Crystal Structure of TGF beta R2 kinase domain from Biortus.
|
GHNTELLPIELDTLVGKGRFAEVYKAKLKQNTSEQFETVAVKIFPYEEYASWKTEKDIFSDINLKHENILQFLTAEERKTELGKQYWLITAFHAKGNLQEYLTRHVISWEDLRKLGSSLARGIAHLHSDHTPCGRPKMPIVHRDLKSSNILVKNDLTCCLCDFGLSLRLDPTLSVDDLANSGQVGTARYMAPEVLASAMNLENVESFKQTDVYSMALVLWEMTSRCNAVGEVKDYEPPFGSKVREHPCVASMADNVLADAGRPEIPSFWLNHQGIQMVCETLTECWDHDPEARLTAQCVAERFSELEHLDRLSG
|
Protein
| 314
|
polypeptide(L)
| 1
| 35.587
|
TGF-beta receptor type-2
|
2.7.11.30
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 314
| 1
| 1
| 1
|
Monomer
|
A1
|
EDO
|
C2 H6 O2
| 62.068
|
1,2-ETHANEDIOL
|
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
|
C(CO)O
|
Y
| 11,565
|
4XQ8
|
X-RAY DIFFRACTION
| 2.58
| 52.27
|
VAPOR DIFFUSION
| null |
0.1 M Lithium Sulfate monohydrate, 0.1 M HEPES-Sodium, 0.1 M Potassium Sodium Tartrate
| 277
|
2015-01-19
|
2016-02-24
| 4,236
| 4
| 680
| 99
| 1
| 78.83
| 1
|
2.798
|
experimental
| null | 0.2399
| 0.1817
|
Human DNA polymerase lambda- MgdATP binary complex and complex with 6 paired DNA
|
AQPSSQKATNHNLHITEKLEVLAKAYSVQGDKWRALGYAKAINALKSFHKPVTSYQEACSIPGIGKRMAEKIIEILESGHLRKLDHISESVPVLELFSNIWGAGTKTAQMWYQQGFRSLEDIRSQASLTTQQAIGLKHYSDFLERMPREEATEIEQTVQKAAQAFNSGLLCVACGSYRRGKATCGDVDVLITHPDGRSHRGIFSRLLDSLRQEGFLTDDLVSQEENGQQQKYLGVCRLPGPGRRHRRLDIIVVPYSEFACALLYFTGSAHFNRSMRALAKTKGMSLSEHALSTAVVRNTHGCKVGPGRVLPTPTEKDVFRLLGLPYREPAERDW
|
Protein
| 334
|
polypeptide(L)
| 2
| 37.349
|
DNA polymerase lambda
|
2.7.7.7
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 346
| 3
| 3
| 1
|
Monomer
|
A1
|
DTP
|
C10 H16 N5 O12 P3
| 491.182
|
2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
|
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
|
c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
| null | 3,386
|
6TUH
|
X-RAY DIFFRACTION
| 2.23
| 44.92
|
VAPOR DIFFUSION, SITTING DROP
| 8.5
|
0.1 M TRIS 8.5 pH, 32.5% w/v PEG 3350, 200mM MgCl2
| 298
|
2020-01-07
|
2020-11-25
| 5,181
| 4
| 676
| 80
| 2
| 80.98
| 1
|
2.25
|
experimental
| 71.72
| 0.276
| 0.236
|
The PH domain of Bruton's tyrosine kinase mutant R28C
|
AAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPSFWIDGQYLCCSQTAKNAMGCQILEN
|
Protein
| 169
|
polypeptide(L)
| 4
| 19.967
|
Tyrosine-protein kinase BTK
|
2.7.10.2
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 169
| 1
| 1
| 1
|
Monomer
|
A1
|
NXT
|
C9 H10 O3
| 166.174
|
4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
|
InChI=1S/C9H10O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,10,11)
|
c1c(c2c(o1)CCCC2)C(=O)O
|
Y
| 10,375
|
4WMA
|
X-RAY DIFFRACTION
| 2.46
| 50.03
|
VAPOR DIFFUSION, HANGING DROP
| 6.5
|
0.2 M Li2SO4, 0.1 M Bis-Tris, and 21% PEG3350
| 293
|
2014-10-08
|
2015-09-30
| 2,905
| 2
| 356
| 135
| 5
| 42.04
| 2
|
1.62
|
experimental
| 31.982
| 0.24252
| 0.21914
|
Crystal structure of mouse Xyloside xylosyltransferase 1 complexed with manganese,acceptor ligand and UDP-Glucose
|
SLEGGVVVPVDYHLLMMFTKAEHNAPLQAKARVALSSLLRLAKFEAHEVLNLHFVSEEASREVAKALLRELLPPAAGFKCKVIFHDVAVLTDKLFPVVEAMQKYFSAGSGTYYSDSIFFLSVAMHQIMPKEIPRIIQLDLDLKYKTNIRELFEEFDNFLPGAVIGIAREMQPVYRHTFWQFRHENPKTRVGDPPPEGLPGFNSGVMLLNLEAMRQSPLYSHLLEPSWVQQLADKYHFRGHLGDQDFFTMIGMEHPELFHVLDCTWNRQLCTWWRDHGYSDVFQAYFRCEGHVKIYHGNCNTPIPED
|
Protein
| 306
|
polypeptide(L)
| 1
| 35.295
|
Xyloside xylosyltransferase 1
|
2.4.2
|
PDB Primary Data
|
Mus musculus
| 10,090
| 356
| 2
| 2
| 1
|
Hetero 2-mer
|
A1, B1
|
MN
|
Mn
| 54.938
|
MANGANESE (II) ION
|
InChI=1S/Mn/q+2
|
[Mn+2]
| null | 766
|
5OVX
|
X-RAY DIFFRACTION
| 2.53
| 51.29
|
VAPOR DIFFUSION, HANGING DROP
| null |
26-28% PEG3350, 0.1M Bis-Tris pH5.5, 0.2M Lithium sulfate
| 277
|
2017-08-30
|
2017-11-22
| 2,617
| 1
| 305
| 252
| null | 35.66
| 1
|
2.1
|
experimental
| 27.5
| 0.228
| 0.1954
|
X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors
|
MHHHHHHSSGVDLGTENLYFQSMSRVLQAEELHEKALDPFLLQAEFFEIPMNFVDPKEYDIPGLVRKNRYKTILPNPHSRVCLTSPDPDDPLSSYINANYIRGYGGEEKVYIATQGPIVSTVADFWRMVWQEHTPIIVMITNIEEMNEKCTEYWPEEQVAYDGVEITVQKVIHTEDYRLRLISLKSGTEERGLKHYWFTSWPDQKTPDRAPPLLHLVREVEEAAQQEGPHCAPIIVHCSAGIGRTGCFIATSICCQQLRQEGVVDILKTTCQLRQDRGGMIQTCEQYQFVHHVMSLYEKQLSHQS
|
Protein
| 305
|
polypeptide(L)
| 1
| 35.221
|
Tyrosine-protein phosphatase non-receptor type 5
|
3.1.3.48
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 305
| 1
| 1
| 1
|
Monomer
|
A1
|
AY5
|
C20 H17 Cl2 O5 P
| 439.226
|
[(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
|
InChI=1S/C20H17Cl2O5P/c21-17-9-8-16(11-18(17)22)19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)20(24)28(25,26)27/h1-11,19-20,23-24H,(H2,25,26,27)/t19-,20-/m0/s1
|
c1cc(cc(c1)C(c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)C(O)P(=O)(O)O
| null | 2,861
|
6I0B
|
X-RAY DIFFRACTION
| 3.1
| 60.38
|
VAPOR DIFFUSION, HANGING DROP
| null |
MES pH 6.5
Ammonium Sulphate
| 293
|
2018-10-25
|
2019-03-27
| 4,566
| 1
| 529
| 114
| 3
| 63.29
| 1
|
2.384
|
experimental
| null | 0.2439
| 0.1892
|
Human butyrylcholinesterase in complex with the S enantiomer of a chlorotacrine-tryptophan multi-target inhibitor.
|
EDDIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV
|
Protein
| 529
|
polypeptide(L)
| 1
| 59.714
|
Cholinesterase
|
3.1.1.8
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 529
| 1
| 1
| 1
|
Monomer
|
A1
|
NAG
|
C8 H15 N O6
| 221.208
|
2-acetamido-2-deoxy-beta-D-glucopyranose
|
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
|
CC(=O)NC1C(C(C(OC1O)CO)O)O
| null | 5,860
|
8I1J
|
X-RAY DIFFRACTION
| 1.83
| 32.82
|
VAPOR DIFFUSION, HANGING DROP
| null |
sodium citrate, caps, NaCl
| 293
|
2023-01-13
|
2023-03-22
| 3,186
| 2
| 312
| 334
| 1
| 37.19
| 1
|
1.08
|
experimental
| 20.24
| 0.1742
| 0.1418
|
Crystal structure of human MTH1(G2K/D120N mutant) in complex with 2-oxo-dATP at pH 9.7
|
MKASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDNSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
|
Protein
| 156
|
polypeptide(L)
| 2
| 18.043
|
7,8-dihydro-8-oxoguanine triphosphatase
|
3.6.1.55
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 156
| 1
| 1
| 1
|
Monomer
|
A1
|
6U4
|
C10 H16 N5 O13 P3
| 507.181
|
[[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
|
InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
|
C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
|
Y
| 3,844
|
7SUY
|
X-RAY DIFFRACTION
| 2.1
| 41.52
|
VAPOR DIFFUSION, HANGING DROP
| 7.8
|
1.6 M sodium citrate, 50 mM tris base
| 293
|
2021-11-18
|
2022-04-06
| 2,284
| 1
| 257
| 198
| null | 29.37
| 1
|
1.405
|
experimental
| 19.3444
| 0.1873
| 0.1653
|
Carbonic Anhydrase IX-mimic Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Protein
| 257
|
polypeptide(L)
| 1
| 28.844
|
Carbonic anhydrase 2
|
4.2.1.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 257
| 1
| 1
| 1
|
Monomer
|
A1
|
C97
|
C15 H19 N3 O4 S
| 337.394
|
N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
|
InChI=1S/C15H19N3O4S/c16-10-15(19)18(11-13-2-1-9-22-13)8-7-12-3-5-14(6-4-12)23(17,20)21/h1-6,9H,7-8,10-11,16H2,(H2,17,20,21)
|
c1cc(oc1)CN(CCc2ccc(cc2)S(=O)(=O)N)C(=O)CN
|
Y
| 1,144
|
7GSZ
|
X-RAY DIFFRACTION
| 3.39
| 63.77
|
VAPOR DIFFUSION, SITTING DROP
| 7.5
|
0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol
| 277
|
2024-01-03
|
2024-01-24
| 2,556
| 1
| 321
| 245
| null | 37.67
| 1
|
1.91
|
experimental
| 44.292
| 0.2409
| 0.1996
|
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000686b
|
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPHN
|
Protein
| 321
|
polypeptide(L)
| 1
| 37.346
|
Tyrosine-protein phosphatase non-receptor type 1
|
3.1.3.48
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 321
| 1
| 1
| 1
|
Monomer
|
A1
|
TRS
|
C4 H12 N O3
| 122.143
|
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
|
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1
|
C(C(CO)(CO)[NH3+])O
| null | 9,757
|
5B6C
|
X-RAY DIFFRACTION
| 2.33
| 47.18
|
VAPOR DIFFUSION, HANGING DROP
| 7.5
|
21%(w/v) PEG 8000, 2.9mM n-nonyl-beta-thiomaltoside, 0.1M HEPES, pH 7.5
| 293.15
|
2016-05-26
|
2017-01-04
| 1,740
| 2
| 185
| 274
| null | 20.94
| 2
|
1.55
|
experimental
| 17.623
| 0.1995
| 0.15797
|
Structural Details of Ufd1 binding to p97
|
GSNRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIKRA
|
Protein
| 174
|
polypeptide(L)
| 1
| 19.726
|
Transitional endoplasmic reticulum ATPase
|
3.6.4.6
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 185
| 2
| 2
| 1
|
Hetero 2-mer
|
A1, B1
| null | null | null | null | null | null | null | 9,671
|
7MHD
|
X-RAY DIFFRACTION
| 1.97
| 37.64
|
VAPOR DIFFUSION, SITTING DROP
| null |
0.3 ul of 8 mg/ml FASN-TE in 100 mM NaCl, 50 mM BisTris pH 6.0, 10 mM DTT, 0.5 mM of the inhibitor and 1% DMSO were mixed with 0.2 ul of well solution 10% PEG400, 50 mM TRIS-Cl pH 8.5, 1 mM DTT, 1 mM Ethylenediaminetetraacetic acid disodium salt (EDTA), 300 mM NaCl.
| 293
|
2021-04-15
|
2022-04-20
| 2,374
| 1
| 298
| 106
| null | 32.93
| 1
|
2.03
|
experimental
| 42.494
| 0.2457
| 0.1928
|
Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7635
|
GSGGGGGSTQLNLRSLLVNPEGPTLMRLNSVQSSERPLFLVHPIEGSTTVFHSLASRLSIPTYGLQCTRAAPLDSIHSLAAYYIDCIRQVQPEGPYRVAGYSYGACVAFEMCSQLQAQQSPAPTHNSLFLFDGSPTYVLAYTQSYRAKLTPGCEAEAETEAICFFVQQFTDMEHNRVLEALLPLKGLEERVAAAVDLIIKSHQGLDRQELSFAARSFYYKLRAAEQYTPKAKYHGNVMLLRAKTGGAYGEDLGADYNLSQVCDGKVSVHVIEGDHRTLLEGSGLESIISIIHSSLAEH
|
Protein
| 298
|
polypeptide(L)
| 1
| 32.525
|
Fatty acid synthase
|
3.1.2.14
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 298
| 1
| 1
| 1
|
Monomer
|
A1
|
ZEP
|
C20 H21 F N2 O2 S2
| 404.521
|
N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide
|
InChI=1S/C20H21FN2O2S2/c1-3-23(4-2)27(24,25)17-11-9-15(10-12-17)19-14-26-20(22-19)13-16-7-5-6-8-18(16)21/h5-12,14H,3-4,13H2,1-2H3
|
CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)Cc3ccccc3F
|
Y
| 2,510
|
5HYN
|
X-RAY DIFFRACTION
| 2.82
| 56.33
|
VAPOR DIFFUSION, SITTING DROP
| 6.5
|
25% PEG3350, 400mM Ammonian Citrate pH6.5
| 291
|
2016-02-01
|
2016-05-11
| 35,028
| 20
| 5,068
| null | null | 586.82
| 5
|
2.95
|
experimental
| null | 0.2733
| 0.2191
|
Structure of Human Polycomb Repressive Complex 2 (PRC2) with oncogenic histone H3K27M peptide
|
ATKAARMSAPATG
|
Protein
| 13
|
polypeptide(L)
| 4
| 1.234
|
H3K27M
| null | null |
Homo sapiens
| 9,606
| 1,267
| 5
| 5
| 1
|
Hetero 5-mer
|
A1, B1, C1, D1, E1
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 10,332
|
8SWC
|
X-RAY DIFFRACTION
| 2.6
| 52.61
|
VAPOR DIFFUSION, HANGING DROP
| null |
2:1 complex : precipitant (0.1 M sodium acetate, pH 4.6, 8% w/v PEG4000), cryoprotection: mother liquor + 25% v/v glycerol, 1 minute
| 277
|
2023-05-18
|
2024-06-19
| 2,052
| 3
| 334
| 5
| null | 46.62
| 1
|
2.68
|
experimental
| 83.64
| 0.22
| 0.1915
|
RNase H complex with ASO (OOO) and RNA
|
HHHHHHHHMSWLLFLAHRVALAALPCRRGSRGFGMFYAVRRGRKTGVFLTWNECRAQVDRFPAARFKKFATEDEAWAFVRKSASPEVSEGHENQHGQESEAKASKRLREPLDGDGHESAEPYAKHMKPSVEPAPPVSRDTFSYMGDFVVVYTDGCCSSNGRRRPRAGIGVYWGPGHPLNVGIRLPGRQTNQRAEIHAACKAIEQAKTQNINKLVLYTNSMFTINGITNWVQGWKKNGWKTSAGKEVINKEDFVALERLTQGMDIQWMHVPGHSGFIGNEEADRLAREGAKQSED
|
Protein
| 294
|
polypeptide(L)
| 1
| 33.218
|
Ribonuclease H1
|
3.1.26.4
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 334
| 3
| 3
| 1
|
Monomer
|
A1
|
PO4
|
O4 P
| 94.971
|
PHOSPHATE ION
|
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
|
[O-]P(=O)([O-])[O-]
| null | 2,273
|
6EKN
|
X-RAY DIFFRACTION
| 2.16
| 43.15
|
VAPOR DIFFUSION, SITTING DROP
| 10
|
Protein: 1 micro-L MMP12 at 290 micro-M with 10 milli-M acetohydroxamate + 0.1 Micro-L BE6 from 10 milii-M in 100% DMSO
Precipitant: 17% PEG 20K, 250 milli-M NaCl, 100 milii-M TRIS HCl, pH 10.0.
cryoprotectant: 40% (25 % di-ethylene glycol + 25 % glycerol + 25 % 1,2-propanediol) 10 % PEG 10K, 200 milli-M NaCl, 100 milli-M AAB (Na acetate,N-(2-Acetamido)iminodiacetic acid (ADA), Bicine) 10% acid/90% basic
| 293
|
2017-09-26
|
2018-05-16
| 1,548
| 1
| 159
| 151
| null | 18.38
| 1
|
1.2
|
experimental
| 20.711
| 0.17523
| 0.1442
|
Crystal structure of MMP12 in complex with inhibitor BE7.
|
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
|
Protein
| 159
|
polypeptide(L)
| 1
| 17.616
|
Macrophage metalloelastase
|
3.4.24.65
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 159
| 1
| 1
| 1
|
Monomer
|
A1
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 5,767
|
5V05
|
X-RAY DIFFRACTION
| 2.65
| 53.52
|
VAPOR DIFFUSION, SITTING DROP
| 7
|
100 mM sodium acetate, pH 7.0, 10 mM potassium chloride, 2-4% PEG4000
| 290
|
2017-02-28
|
2017-05-24
| 3,253
| 3
| 381
| 54
| null | 47.48
| 1
|
2.902
|
experimental
| null | 0.2484
| 0.1992
|
Crystal structure of human exonuclease 1 Exo1 (WT) in complex with 5' recessed-end DNA (rIII)
|
MGIQGLLQFIKEASEPIHVRKYKGQVVAVDTYCWLHKGAIACAEKLAKGEPTDRYVGFCMKFVNMLLSHGIKPILVFDGCTLPSKKEVERSRRERRQANLLKGKQLLREGKVSEARECFTRSINITHAMAHKVIKAARSQGVDCLVAPYEADAQLAYLNKAGIVQAIITEDSDLLAFGCKKVILKMDQFGNGLEIDQARLGMCRQLGDVFTEEKFRYMCILSGCDYLSSLRGIGLAKACKVLRLANNPDIVKVIKKIGHYLKMNITVPEDYINGFIRANNTFLYQLVFDPIKRKLIPLNAYEDDVDPETLSYAGQYVDDSIALQIALGNKDINTFEQIDDYNPDTAMPAHSRENLYFQ
|
Protein
| 358
|
polypeptide(L)
| 1
| 40.355
|
Exonuclease 1
|
3.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 381
| 3
| 3
| 1
|
Monomer
|
A1
|
MN
|
Mn
| 54.938
|
MANGANESE (II) ION
|
InChI=1S/Mn/q+2
|
[Mn+2]
| null | 5,226
|
5F6V
|
X-RAY DIFFRACTION
| 2.71
| 54.63
|
VAPOR DIFFUSION, HANGING DROP
| 8.5
|
0.1M Tris pH 8.5, 8% (w/v) polyethylene glycol 8000
| 294
|
2015-12-07
|
2016-04-27
| 1,582
| 1
| 157
| 228
| null | 17.91
| 1
|
1.492
|
experimental
| null | 0.1838
| 0.1519
|
Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol from fragment cocktail screen)
|
SGIALSRLAQERKAWRKDHPFGFVAVPTKNPDGTMNLMNWECAIPGAAGTPWAGGLFKLRMLFKDDYPSSPPKCKFEPPLFHPNVYPSGTVCLSILEEDKDWRPAITIKQILLGIQELLNEPNIQDPAQAEAYTIYCQNRVEYEKRVRAQAKKFAPS
|
Protein
| 157
|
polypeptide(L)
| 1
| 17.725
|
SUMO-conjugating enzyme UBC9
|
6.3.2
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 157
| 1
| 1
| 1
|
Monomer
|
A1
|
5VL
|
C12 H10 O2
| 186.207
|
2-(2-hydroxyphenyl)phenol
|
InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H
|
c1ccc(c(c1)c2ccccc2O)O
| null | 5,938
|
6QFE
|
X-RAY DIFFRACTION
| 2.97
| 58.59
|
VAPOR DIFFUSION, SITTING DROP
| 5.6
|
100mM Sodium Citrate pH 5.6, 20% PEG 4K, 5% Glycerol, 10% Iso-propanol
| 293
|
2019-01-10
|
2019-05-08
| 4,083
| 2
| 454
| 393
| 12
| 52.52
| 1
|
1.67
|
experimental
| 30.43
| 0.242
| 0.211
|
Crystal Structure of Human Kallikrein 5 in complex with GSK144
|
IINGSDCDMHTQPWQAALLLRPNQLYCGAVLVHPQWLLTAAHCRKKVFRVRLGHYSLSPVYESGQQMFQGVKSIPHPGYSHPGHSNDLMLIKLNRRIRPTKDVRPINVSSHCPSAGTKCLVSGWGTTKSPQVHFPKVLQCLNISVLSQKRCEDAYPRQIDDTMFCAGDKAGRDSCQGDSGGPVVCNGSLQGLVSWGDYPCARPNRPGVYTNLCKFTKWIQETIQANS
|
Protein
| 227
|
polypeptide(L)
| 2
| 25.193
|
Kallikrein-5
|
3.4.21
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 227
| 1
| 1
| 1
|
Monomer
|
A1
|
NAG
|
C8 H15 N O6
| 221.208
|
2-acetamido-2-deoxy-beta-D-glucopyranose
|
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
|
CC(=O)NC1C(C(C(OC1O)CO)O)O
| null | 10,458
|
6DKB
|
X-RAY DIFFRACTION
| 2.29
| 46.23
|
VAPOR DIFFUSION, SITTING DROP
| 8
|
Well volume: 30.0 uL
Drop volume from well: 0.2 uL
Drop protein volume: 0.4 uL
Well Ingredients:
Polymer: 10.0 %w/v (6.0 uL of stock 50.0 %w/v) PEG 3350
Buffer: 16.0 %v/v (4.8 uL of stock 100.0 %v/v) tacsimate (pH 8.00)
Organic (non-volatile): 10.0 %v/v (3.0 uL of stock 100.0 %v/v) Ethylene glycol
Additive: 0.025 M (1.5 uL of stock 0.5 M) TCEP hydrochloride
Plate setup temperature: 13 C
Plate incubation temperature: 21 C
| 294
|
2018-05-29
|
2018-07-11
| 2,222
| 1
| 320
| 1
| null | 36.63
| 1
|
2.68
|
experimental
| 80.37
| 0.245
| 0.2159
|
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10b.
|
GSTEGKGSGLQGHIIENPQYFSDACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVLG
|
Protein
| 320
|
polypeptide(L)
| 1
| 36.111
|
High affinity nerve growth factor receptor
|
2.7.10.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 320
| 1
| 1
| 1
|
Monomer
|
A1
|
FKY
|
C24 H23 F4 N5 O4
| 521.464
|
2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide
|
InChI=1S/C24H23F4N5O4/c1-32-12-19(31-13-32)15-9-17(22(29)35)23(30-10-15)36-20-6-7-33(11-18(20)25)21(34)8-14-2-4-16(5-3-14)37-24(26,27)28/h2-5,9-10,12-13,18,20H,6-8,11H2,1H3,(H2,29,35)/t18-,20+/m1/s1
|
Cn1cc(nc1)c2cc(c(nc2)OC3CCN(CC3F)C(=O)Cc4ccc(cc4)OC(F)(F)F)C(=O)N
| null | 6,112
|
6N2S
|
X-RAY DIFFRACTION
| 2.23
| 44.74
|
VAPOR DIFFUSION, SITTING DROP
| null |
16-18% PEG 2000 Monomethyl Ether
| 291
|
2018-11-14
|
2019-03-27
| 3,356
| 4
| 366
| 81
| null | 48.31
| 1
|
2.457
|
experimental
| 44.6413
| 0.2896
| 0.2024
|
Ternary complex crystal structure of DNA polymerase Beta with 5-carboxy-dC (5-caC) at the templating position
|
MSKRKAPQETLNGGITDMLTELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVSGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFGDFEKRIPREEMLQMQDIVLNEVKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPSFTSESTKQPKLLHQVVEQLQKVHFITDTLSKGETKFMGVCQLPSKNDEKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFNKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEKDIFDYIQWKYREPKDRSE
|
Protein
| 335
|
polypeptide(L)
| 1
| 38.242
|
DNA polymerase beta
|
2.7.7.7
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 366
| 4
| 4
| 1
|
Monomer
|
A1
|
MG
|
Mg
| 24.305
|
MAGNESIUM ION
|
InChI=1S/Mg/q+2
|
[Mg+2]
| null | 102
|
8J7Q
|
X-RAY DIFFRACTION
| 2.76
| 55.44
|
VAPOR DIFFUSION
| null |
0.2 M (NH4)2SO4, 20% PEG8000, 100 mM MES PH6.0
| 289
|
2023-04-28
|
2024-04-03
| 2,249
| 1
| 289
| 196
| null | 32.55
| 1
|
1.69
|
experimental
| null | 0.2456
| 0.2155
|
The active site mutant of human inorganic pyrophosphatase
|
MSGFSTEERAAPFSLEYRVFLKNEKGQYISPFHDIPIYADKDVFHMVVEVPRWSNAKMEIATKDPLNPIKQDVKKGKLRYVANLFPYKGYIWNYGAIPQTWEDPGHNDKHTGCCGANAAIAVCEIGSKVCARGEIIGVKVLGILAMIDEGETDWKVIAINVDDPDAANYNDINDVKRLKPGYLEATVDWFRRYKVPDGKPENEFAFNAEFKDKDFAIDIIKSTHDHWKALVTKKTNGKGISCMNTTLSESPFKCDPDAARAIVDALPPPCESACTVPTDVDKWFHHQKN
|
Protein
| 289
|
polypeptide(L)
| 1
| 32.547
|
Inorganic pyrophosphatase
|
3.6.1.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 289
| 1
| 1
| 1
|
Monomer
|
A1
| null | null | null | null | null | null | null | 1,989
|
4WLR
|
X-RAY DIFFRACTION
| 2.63
| 53.27
|
VAPOR DIFFUSION, SITTING DROP
| 6.6
|
25% PEG 3350, 220 mM MgCl2,100 mM Bis-Tris
| 277
|
2014-10-07
|
2015-03-04
| 3,920
| 3
| 506
| 201
| null | 56.83
| 3
|
1.997
|
experimental
| null | 0.2273
| 0.1806
|
Crystal Structure of mUCH37-hRPN13 CTD-hUb complex
|
MSSNAGEWCLMESDPGVFTELIKGFGCRGAQVEEIWSLEPESFEKLKPVHGLIFLFKWQPGEEPAGSVVQDSRLETIFFAKQVINNACATQAIVSVLLNCTHQDVHLGETLSEFKEFSQSFDAAMKGLALSNSDVIRQVHNSFARQQMFEFDTKTPAKEEDAFHFVSYVPVNGRLYELDGLREGPIDLGACNQDDWITAVRPVIEKRIQKYSEGEIRFNLMAIVSDRKMIYEQKIAELQRQLAEEPMDTDQGSTVLSAIQSEVARNQMLIEEEVQKLKRYKIENIRRKHNYLPFIMELLKTLAEHQQLIPLVEKAKEKQNAKKAQETK
|
Protein
| 328
|
polypeptide(L)
| 1
| 37.534
|
Ubiquitin carboxyl-terminal hydrolase isozyme L5
|
3.4.19.12
|
PDB Primary Data
|
Mus musculus
| 10,090
| 506
| 3
| 3
| 1
|
Hetero 3-mer
|
A1, B1, C1
| null | null | null | null | null | null | null | 6,832
|
7MNI
|
X-RAY DIFFRACTION
| 2.08
| 40.93
|
VAPOR DIFFUSION, HANGING DROP
| 8.3
|
20% w/v PEG4000, 0.22 M sodium chloride, 0.1 M Tris
| 294
|
2021-05-01
|
2022-06-15
| 9,442
| 4
| 1,294
| 418
| null | 143.79
| 2
|
2
|
experimental
| 61.7063
| 0.2084
| 0.1752
|
Crystal structure of the N-terminal domain of NUP88 in complex with NUP98 C-terminal Autoproteolytic Domain
|
SMAAAEGPVGDGELWQTWLPNHVVFLRLREGLKNQSPTEAEKPASSSLPSSPPPQLLTRNVVFGLGGELFLWDGEDSSFLVVRLRGPSGGGEEPALSQYQRLLCINPPLFEIYQVLLSPTQHHVALIGIKGLMVLELPKRWGKNSEFEGGKSTVNCSTTPVAERFFTSSTSLTLKHAAWYPSEILDPHVVLLTSDNVIRIYSLREPQTPTNVIILSEAEEESLVLNKGRAYTASLGETAVAFDFGPLAAVPKTLFGQNGKDEVVAYPLYILYENGETFLTYISLLHSPGNIGKLLGPLPMHPAAEDNYGYDACAVLCLPCVPNILVIATESGMLYHCVVLEGEEEDDHTSEKSWDSRIDLIPSLYVFECVELELALKLASGEDDPFDSDFSCPVKLHRDPKCPSRYHCTHEAGVHSVGLTWIHKLHKFLGSDEEDKDSLQELSTEQKCFVEHILCTKPLPCRQPAPIRGFWIVPDILGPTMICITSTYECLIWP
|
Protein
| 494
|
polypeptide(L)
| 2
| 54.635
|
Nuclear pore complex protein Nup88
| null | null |
Homo sapiens
| 9,606
| 647
| 2
| 2
| 1
|
Hetero 2-mer
|
A1, B1
| null | null | null | null | null | null | null | 4,639
|
6Q49
|
X-RAY DIFFRACTION
| 1.99
| 38.2
|
VAPOR DIFFUSION, HANGING DROP
| 7.4
|
10MG/ML CDK2 10% V/V PEG3350, 50 MM HEPES/NAOH, 50 MM NA/K PHOSPHATE, PH 7.5
| 293
|
2018-12-05
|
2019-03-20
| 2,771
| 1
| 306
| 305
| null | 35.01
| 1
|
1.0
|
experimental
| 23.835
| 0.19718
| 0.17524
|
CDK2 in complex with FragLite6
|
GPLGSPEFMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
Protein
| 306
|
polypeptide(L)
| 1
| 34.761
|
Cyclin-dependent kinase 2
|
2.7.11.22
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 306
| 1
| 1
| 1
|
Monomer
|
A1
|
DMS
|
C2 H6 O S
| 78.133
|
DIMETHYL SULFOXIDE
|
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
|
CS(=O)C
| null | 7,882
|
5L0S
|
X-RAY DIFFRACTION
| 2.41
| 49.04
|
VAPOR DIFFUSION, HANGING DROP
| 6.5
|
20% PEG5000 MME, 50 mM MES pH 6.5, 2mM CaCl2, 250mM NaCl, 5% glycerol
| 295
|
2016-07-28
|
2017-08-09
| 3,747
| 2
| 399
| 377
| 7
| 47.89
| 2
|
1.45
|
experimental
| 29.8733
| 0.1588
| 0.1394
|
human POGLUT1 in complex with Factor VII EGF1 and UDP
|
GSKWKVFIDQINRSLENYEPCSSQNCSCYHGVIEEDLTPFRGGISRKMMAEVVRRKLGTHYQITKNRLYRENDCMFPSRCSGVEHFILEVIGRLPDMEMVINVRDYPQVPKWMEPAIPVFSFSKTSEYHDIMYPAWTFWEGGPAVWPIYPTGLGRWDLFREDLVRSAAQWPWKKKNSTAYFRGSRTSPERDPLILLSRKNPKLVDAEYTKNQAWKSMKDTLGKPAAKDVHLVDHCKYKYLFNFRGVAASFRFKHLFLCGSLVFHVGDEWLEFFYPQLKPWVHYIPVKTDLSNVQELLQFVKANDDVAQEIAERGSQFIRNHLQMDDITCYWENLLSEYSKFLSYNVTRRKGYDQIIP
|
Protein
| 357
|
polypeptide(L)
| 1
| 42.077
|
Protein O-glucosyltransferase 1
|
2.4.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 399
| 2
| 2
| 1
|
Hetero 2-mer
|
A1, B1
|
NAG
|
C8 H15 N O6
| 221.208
|
2-acetamido-2-deoxy-beta-D-glucopyranose
|
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
|
CC(=O)NC1C(C(C(OC1O)CO)O)O
| null | 828
|
7JWE
|
X-RAY DIFFRACTION
| 2.32
| 46.95
|
VAPOR DIFFUSION, SITTING DROP
| 7.5
|
100 mM Tris pH 7.5, 250 mM (NH4)2SO4 and 20-22% PEG 4000
| 298
|
2020-08-25
|
2021-03-17
| 6,666
| 1
| 966
| 9
| null | 111.34
| 1
|
2.55
|
experimental
| 88.8962
| 0.2529
| 0.209
|
Gedatolisib bound to the PI3Kg catalytic subunit p110 gamma
|
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKKKSLMDIPESQSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSSKASAESPSSESKGKVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHQPTPDPEGDRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLGIKQGEKHSAHHHHHH
|
Protein
| 966
|
polypeptide(L)
| 1
| 110.727
|
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
|
2.7.1.153
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 966
| 1
| 1
| 1
|
Monomer
|
A1
|
VL1
|
C32 H41 N9 O4
| 615.726
|
Gedatolisib
|
InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
|
CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6
|
Y
| 8,627
|
4YPE
|
X-RAY DIFFRACTION
| 2.31
| 46.69
|
VAPOR DIFFUSION, SITTING DROP
| null |
PEG 3350, 20 mM Tris
| 277
|
2015-03-12
|
2015-09-02
| 3,572
| 2
| 452
| 107
| 2
| 53.24
| 1
|
2.2
|
experimental
| 32.169
| 0.2625
| 0.2165
|
ASH1L SET domain H2193F mutant in complex with S-adenosyl methionine (SAM)
|
GAMAGSYKKIRSNVYVDVKPLSGYEATTCNCKKPDDDTRKGCVDDCLNRMIFAECSPNTCPCGEQCCNQRIQRHEWVQCLERFRAEEKGWGIRTKEPLKAGQFIIEYLGEVVSEQEFRNRMIEQYHNHSDFYCLNLDSGMVIDSYRMGNEARFINHSCDPNCEMQKWSVNGVYRIGLYALKDMPAGTELTYDYNFHSFNVEKQQLCKCGFEKCRGIIGGKSQRVNG
|
Protein
| 226
|
polypeptide(L)
| 2
| 26.026
|
Histone-lysine N-methyltransferase ASH1L
|
2.1.1.43
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 226
| 1
| 1
| 1
|
Monomer
|
A1
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 1,672
|
6Q8K
|
X-RAY DIFFRACTION
| 2.4
| 48.76
|
VAPOR DIFFUSION, SITTING DROP
| 9
|
255 PEG 6000. 0.1 M bicine pH 9.0
| 277
|
2018-12-14
|
2019-02-20
| 2,916
| 1
| 339
| 129
| null | 39.98
| 1
|
2.29
|
experimental
| 35.14
| 0.25916
| 0.18779
|
CLK1 with bound pyridoquinazoline
|
SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKKSI
|
Protein
| 339
|
polypeptide(L)
| 1
| 39.582
|
Dual specificity protein kinase CLK1
|
2.7.12.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 339
| 1
| 1
| 1
|
Monomer
|
A1
|
EDO
|
C2 H6 O2
| 62.068
|
1,2-ETHANEDIOL
|
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
|
C(CO)O
| null | 5,770
|
7UY0
|
X-RAY DIFFRACTION
| 2.96
| 58.4
|
VAPOR DIFFUSION
| 7.5
|
For co-crystallization with A-419259, Fgr (3.2 mg/mL in 20 mM Tris-HCl, pH 8.3, 100 mM NaCl, and 2 mM TCEP) was mixed with 10 mM A-419259 (in 50% DMSO) to a final inhibitor concentration of 120 microM (0.3% DMSO final) and incubated for 30 min at 298 K prior to crystallization setup. Crystals were grown by sitting- and hanging-drop vapor diffusion at 277 K by mixing Fgr/A-419259 in a 1:1 ratio with the mother liquor (0.2 M sodium/potassium phosphate, 0.1 M Bis-Tris propane, pH 7.5, and 16% PEG 3350). To promote crystal growth, crystal seeds from initial needle-like crystals were added to the crystallization drops
| 277
|
2022-05-06
|
2022-12-28
| 7,349
| 2
| 912
| 50
| null | 106.13
| 2
|
2.55
|
experimental
| 71.1545
| 0.2229
| 0.1865
|
Crystal structure of human Fgr tyrosine kinase in complex with A-419259
|
MGHHHHHHTLFIALYDYEARTEDDLTFTKGEKFHILNNTEGDWWEARSLSSGKTGCIPSNYVAPVDSIQAEEWYFGKIGRKDAERQLLSPGNPQGAFLIRESETTKGAYSLSIRDWDQTRGDHVKHYKIRKLDMGGYYITTRVQFNSVQELVQHYMEVNDGLCNLLIAPCTIMKPQTLGLAKDAWEISRSSITLERRLGTGCFGDVWLGTWNGSTKVAVKTLKPGTMSPKAFLEEAQVMKLLRHDKLVQLYAVVSEEPIYIVTEFMCHGSLLDFLKNPEGQDLRLPQLVDMAAQVAEGMAYMERMNYIHRDLRAANILVGERLACKIADFGLARLIKDDEYNPCQGSKFPIKWTAPEAALFGRFTIKSDVWSFGILLTELITKGRIPYPGMNKREVLEQVEQGYHMPCPPGCPASLYEAMEQTWRLDPEERPTFEYLQSFLEDYFTSAEPQYEEIP
|
Protein
| 456
|
polypeptide(L)
| 1
| 52.241
|
Tyrosine-protein kinase Fgr
|
2.7.10.2
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 456
| 1
| 1
| 1
|
Monomer
|
A1
|
GOL
|
C3 H8 O3
| 92.094
|
GLYCEROL
|
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
|
C(C(CO)O)O
| null | 8,621
|
6J5L
|
X-RAY DIFFRACTION
| 3.11
| 60.42
|
VAPOR DIFFUSION, SITTING DROP
| 5.3
|
0.65 M Ammonium sulfate, 0.1 M Sodium Citrate pH 5.3
| 293
|
2019-01-11
|
2019-07-17
| 2,220
| 1
| 303
| 32
| null | 34.74
| 1
|
2.3
|
experimental
| 69.112
| 0.25078
| 0.22312
|
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10e
|
GAMGSGIRVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVLG
|
Protein
| 303
|
polypeptide(L)
| 1
| 34.262
|
High affinity nerve growth factor receptor
|
2.7.10.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 303
| 1
| 1
| 1
|
Monomer
|
A1
|
B9C
|
C24 H27 N7 O2 S
| 477.582
|
N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
|
InChI=1S/C24H27N7O2S/c1-34(32,33)30-21-5-3-2-4-17(21)15-26-19-7-8-22-20(14-19)24(29-28-22)18-6-9-23(27-16-18)31-12-10-25-11-13-31/h2-9,14,16,25-26,30H,10-13,15H2,1H3,(H,28,29)
|
CS(=O)(=O)Nc1ccccc1CNc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CCNCC5
|
Y
| 9,156
|
4UFY
|
X-RAY DIFFRACTION
| 2.5
| 50
| null | 8.5
|
0.2 M LISO4, 0.1 M TRIS HCL, 22% PEG3350, PH 8.5
| null |
2015-03-20
|
2016-04-13
| 3,947
| 2
| 480
| 460
| null | 55.89
| 1
|
1.7
|
experimental
| 24.074
| 0.19125
| 0.16727
|
Crystal structure of human tankyrase 2 in complex with TA-13
|
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG
|
Protein
| 240
|
polypeptide(L)
| 2
| 27.3
|
TANKYRASE-2
|
2.4.2.30
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 240
| 1
| 1
| 1
|
Monomer
|
A1
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 5,972
|
4Q0L
|
X-RAY DIFFRACTION
| 1.92
| 35.4
|
VAPOR DIFFUSION, SITTING DROP
| 5
|
Crystallization buffer: 0.1M ammonium citrate with pH 5.0 and 18% of PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K
| 291
|
2014-04-02
|
2015-01-28
| 8,894
| 4
| 1,052
| 320
| 4
| 121.71
| 1
|
2
|
experimental
| 20.194
| 0.328
| 0.264
|
Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor
|
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ
|
Protein
| 263
|
polypeptide(L)
| 4
| 29.917
|
Carbonic anhydrase 12
|
4.2.1.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 526
| 2
| 2
| 1
|
Homo 2-mer
|
A2
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 2,856
|
5JNT
|
X-RAY DIFFRACTION
| 2.47
| 50.11
|
EVAPORATION
| 6.5
|
20% PEG 3350, 200 mM NaCl, 40 mM MES
| 293
|
2016-04-30
|
2017-03-29
| 1,591
| 1
| 160
| 275
| null | 18.64
| 1
|
1.45
|
experimental
| 15.964
| 0.1658
| 0.1346
|
Crystal structure of human low molecular weight protein tyrosine phosphatase (LMPTP) type A complexed with MES
|
GSMAEQVTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISENWRVDSAATSGYEIGNPPDYRGQSCMKRHGIPMSHVARQITKEDFATFDYILCMDESNLRDLNRKSNQVKTCKAKIELLGSYDPQKQLIIEDPYYGNDSDFETVYQQCVRCCRAFLEKAH
|
Protein
| 160
|
polypeptide(L)
| 1
| 18.238
|
Low molecular weight phosphotyrosine protein phosphatase
|
3.1.3.48
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 160
| 1
| 1
| 1
|
Monomer
|
A1
|
MES
|
C6 H13 N O4 S
| 195.237
|
2-(N-MORPHOLINO)-ETHANESULFONIC ACID
|
InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
|
C1COCC[NH+]1CCS(=O)(=O)[O-]
| null | 6,700
|
4RSS
|
X-RAY DIFFRACTION
| 2.12
| 42.11
|
VAPOR DIFFUSION, HANGING DROP
| 8.5
|
10-20% (v/v) PEG 3350, 100mM Tris-HCl (pH 8.5)
, VAPOR DIFFUSION, HANGING DROP, temperature 277K
| 277
|
2014-11-11
|
2015-10-21
| 2,414
| 1
| 290
| 178
| null | 34.32
| 1
|
1.83
|
experimental
| 32.173
| 0.24869
| 0.21189
|
Crystal structure of tyrosine-protein kinase SYK with an inhibitor
|
EEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNLEHHHHHHHH
|
Protein
| 290
|
polypeptide(L)
| 1
| 33.901
|
Tyrosine-protein kinase SYK
|
2.7.10.2
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 290
| 1
| 1
| 1
|
Monomer
|
A1
|
4MG
|
C23 H27 N7 O
| 417.507
|
1-[(3-methyl-1-{2-[(1,2,3-trimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
|
InChI=1S/C23H27N7O/c1-14-16(3)28(4)21-6-5-18(9-20(14)21)25-23-24-8-7-22(26-23)30-11-17(15(2)27-30)10-29-12-19(31)13-29/h5-9,11,19,31H,10,12-13H2,1-4H3,(H,24,25,26)
|
Cc1c(n(c2c1cc(cc2)Nc3nccc(n3)n4cc(c(n4)C)CN5CC(C5)O)C)C
| null | 11,516
|
4XG9
|
X-RAY DIFFRACTION
| 2.12
| 41.85
|
VAPOR DIFFUSION, HANGING DROP
| 8.5
|
10~20%(v/v) PEG3350, 100 mM Tris-HCl
| 278
|
2014-12-30
|
2015-12-30
| 4,325
| 2
| 580
| 3
| null | 68.68
| 1
|
2.91
|
experimental
| 49.781
| 0.24104
| 0.2085
|
Crystal structure of an inhibitor-bound Syk
|
EEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNLEHHHHHHHH
|
Protein
| 290
|
polypeptide(L)
| 2
| 33.901
|
Tyrosine-protein kinase SYK
|
2.7.10.2
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 290
| 1
| 1
| 1
|
Monomer
|
A1
|
X9G
|
C22 H24 Cl N7 O
| 437.925
|
1-[(1-{2-[(3-chloro-1,2-dimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
|
InChI=1S/C22H24ClN7O/c1-13-15(9-29-11-17(31)12-29)10-30(27-13)20-6-7-24-22(26-20)25-16-4-5-19-18(8-16)21(23)14(2)28(19)3/h4-8,10,17,31H,9,11-12H2,1-3H3,(H,24,25,26)
|
Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(c(n4C)C)Cl)CN5CC(C5)O
| null | 11,618
|
6GLH
|
X-RAY DIFFRACTION
| 1.72
| 28.54
|
VAPOR DIFFUSION, HANGING DROP
| 4.5
|
crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 0.27 M ammonium sulfate, 17% glycerol, 27% PEG4000, 20% DMSO, 10 mM compound
| 293
|
2018-05-23
|
2019-02-20
| 1,517
| 1
| 182
| 212
| null | 21.36
| 1
|
1.201
|
experimental
| null | 0.2014
| 0.1935
|
Crystal structure of hMTH1 F27A in complex with LW14 in the absence of acetate
|
MKHHHHHHPMSDYDIPTTENLYFQGAMGASRLYTLVLVLQPQRVLLGMKKRGAGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
|
Protein
| 182
|
polypeptide(L)
| 1
| 21.029
|
7,8-dihydro-8-oxoguanine triphosphatase
|
3.6.1.55
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 182
| 1
| 1
| 1
|
Monomer
|
A1
|
BU8
|
C6 H6 N4
| 134.139
|
1~{H}-imidazo[4,5-b]pyridin-2-amine
|
InChI=1S/C6H6N4/c7-6-9-4-2-1-3-8-5(4)10-6/h1-3H,(H3,7,8,9,10)
|
c1cc2c(nc1)nc([nH]2)N
| null | 2,275
|
5EW1
|
X-RAY DIFFRACTION
| 2.73
| 55.02
|
VAPOR DIFFUSION, HANGING DROP
| 6.5
|
28% MPEG 2000,
0.1 M Bis/Tris pH 6.5
| 298
|
2015-11-20
|
2016-11-30
| 3,214
| 4
| 337
| 74
| 4
| 47.7
| 2
|
2.95
|
experimental
| 50.954
| 0.208
| 0.1555
|
Human thrombin sandwiched between two DNA aptamers: HD22 and HD1-deltaT3
|
TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR
|
Protein
| 36
|
polypeptide(L)
| 1
| 4.097
|
thrombin light chain
|
3.4.21.5
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 337
| 4
| 4
| 1
|
Hetero 2-mer
|
A1, B1
|
NAG
|
C8 H15 N O6
| 221.208
|
2-acetamido-2-deoxy-beta-D-glucopyranose
|
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
|
CC(=O)NC1C(C(C(OC1O)CO)O)O
| null | 11,656
|
5PAJ
|
X-RAY DIFFRACTION
| null | null |
VAPOR DIFFUSION, SITTING DROP
| 8.5
|
16 mg/ml protein in 20mM Tris/HCl pH 8.4, 5 mM benzamidine, 0.1 M NaCl, 50 mM CaCl2 mixed 1+1 with 32-35% AMMONIUM SULPHATE, 2% PEG 4000, 0.1 M Bicine-NaOH pH 8.5, 15% glycerol
| 277
|
2016-11-10
|
2017-06-21
| 2,808
| 2
| 318
| 280
| 8
| 35.88
| 2
|
1.7
|
experimental
| 24.376
| 0.2241
| 0.2
|
Crystal Structure of Factor VIIa in complex with 1-(1-aminoisoquinolin-6-yl)-3-benzylurea
|
LICVNENGGCEQYCSDHTGTKRSCRCHEGYSLLADGVSCTPTVEYPCGKIPILEKRNASKPQGR
|
Protein
| 64
|
polypeptide(L)
| 1
| 6.985
|
Coagulation factor VII light chain
|
3.4.21.21
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 318
| 2
| 2
| 1
|
Hetero 2-mer
|
A1, B1
|
7XJ
|
C17 H16 N4 O
| 292.335
|
1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea
|
InChI=1S/C17H16N4O/c18-16-15-7-6-14(10-13(15)8-9-19-16)21-17(22)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,18,19)(H2,20,21,22)
|
c1ccc(cc1)CNC(=O)Nc2ccc3c(c2)ccnc3N
| null | 7,413
|
5LUA
|
X-RAY DIFFRACTION
| 2.34
| 47.41
|
VAPOR DIFFUSION, SITTING DROP
| null |
22 % PEG 3350, 0.1 M sodium acetate pH 4.5
| 293
|
2016-09-08
|
2017-03-29
| 4,609
| 2
| 524
| 272
| null | 61.87
| 1
|
2
|
experimental
| 27.4
| 0.252
| 0.222
|
Crystal structure of human legumain (AEP) in complex with compound 11b
|
GGKHWVVIVAGSNGWYNYRHQADACHAYQIIHRNGIPDEQIVVMMYDDIAYSEDNPTPGIVINRPNGTDVYQGVPKDYTGEDVTPQNFLAVLRGDAEAVKGIGSGKVLKSGPQDHVFIYFTNHGSTGILVFPNEDLHVKDLNETIHYMYKHKMYRKMVFYIEACESGSMMNHLPDNINVYATTAANPRESSYACYYDEKRSTYLGDWYSVNWMEDSDVEDLTKETLHKQYHLVKSHTQTSHVMQYGNKTISTMKVMQFQGMK
|
Protein
| 262
|
polypeptide(L)
| 2
| 29.945
|
Legumain
|
3.4.22.34
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 262
| 1
| 1
| 1
|
Monomer
|
A1
|
NAG
|
C8 H15 N O6
| 221.208
|
2-acetamido-2-deoxy-beta-D-glucopyranose
|
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
|
CC(=O)NC1C(C(C(OC1O)CO)O)O
| null | 6,908
|
6YOL
|
X-RAY DIFFRACTION
| 2.11
| 41.58
|
VAPOR DIFFUSION, HANGING DROP
| 7.8
|
1.6 M sodium citrate, 50 mM Tris-H2SO4
| 291
|
2020-04-14
|
2020-08-19
| 2,389
| 1
| 260
| 282
| null | 29.51
| 1
|
1.15
|
experimental
| 18.945
| 0.1705
| 0.1409
|
Meta-Nidocarborane propyl-sulfonamide in complex with CA IX mimic
|
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Protein
| 260
|
polypeptide(L)
| 1
| 29.201
|
Carbonic anhydrase 2
|
4.2.1.1
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 260
| 1
| 1
| 1
|
Monomer
|
A1
|
ZN
|
Zn
| 65.409
|
ZINC ION
|
InChI=1S/Zn/q+2
|
[Zn+2]
| null | 2,045
|
7OVJ
|
X-RAY DIFFRACTION
| 2.42
| 49.08
|
VAPOR DIFFUSION, HANGING DROP
| null |
180-220 mM sodium citrate,
15-25 % PEG3350
| 277
|
2021-06-15
|
2022-07-20
| 2,237
| 1
| 318
| 77
| null | 36.66
| 1
|
2.35
|
experimental
| 57.81
| 0.2445
| 0.2017
|
Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine
|
MGHHHHHHSAKQTGYLTIGGQRYQAEINDLENLGEMGSGTCGQVWKMRFRKTGHVIAVKQMRRSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERGQIKLCDFGISGRLVDSKAKTRSAGCAAYMAPERIDPPDPTKPDYDIRADVWSLGISLVELATGQFPYKNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLLEHSFIKRYETLEVDVASWFKDVMAKTRSPRTSG
|
Protein
| 318
|
polypeptide(L)
| 1
| 36.175
|
Dual specificity mitogen-activated protein kinase kinase 7
|
2.7.12.2
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 318
| 1
| 1
| 1
|
Monomer
|
A1
|
24N
|
C23 H25 F2 N9 O
| 481.501
|
1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
|
InChI=1S/C23H25F2N9O/c1-2-18(35)32-10-6-9-16(11-32)34-22-19(21(26)27-14-28-22)20(30-34)17-12-33(31-29-17)13-23(24,25)15-7-4-3-5-8-15/h3-5,7-8,12,14,16H,2,6,9-11,13H2,1H3,(H2,26,27,28)/t16-/m1/s1
|
CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)CC(c5ccccc5)(F)F)c(ncn3)N
|
Y
| 6,571
|
6BG0
|
X-RAY DIFFRACTION
| 2.26
| 45.53
|
VAPOR DIFFUSION, HANGING DROP
| null |
Crystals were obtained at 18 C by the hanging drop vapor diffusion method using 4 mL drops that contained equal volumes of protein and reservoir solutions over a 0.5 mL solution of 100 mM sodium citrate, pH 4.9-5.2, 8-18 % PEG 6000 (w/v), 10 mM DTT, and 3 mM NaN3. Crystals appeared within 3-5 days and were briefly immersed in a cryogenic solution containing 10% MPD (2-methylpentane-2,4-diol) and 90% reservoir solution.
| 291
|
2017-10-27
|
2018-02-21
| 4,244
| 6
| 566
| 346
| null | 64.46
| 3
|
2.125
|
experimental
| null | 0.2011
| 0.1606
|
Caspase-3 Mutant - D9A,D28A,S150D
|
MENTENSVASKSIKNLEPKIIHGSESMASGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRDLTGKPKLFIIQACRGTELDCGIETD
|
Protein
| 175
|
polypeptide(L)
| 2
| 19.699
|
Caspase-3
|
3.4.22.56
|
PDB Primary Data
|
Homo sapiens
| 9,606
| 283
| 3
| 3
| 1
|
Hetero 3-mer
|
A1, B1, C1
| null |
Na
| 22.99
|
SODIUM ION
|
InChI=1S/Na/q+1
|
[Na+]
| null | 9,909
|
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