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 | GSMDIEFDDDADDDGSGSGSGSGSSGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEA... | 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 | SFSNFPISEETIKLLKGRGVTFLFPIQAKTFHHVYSGKDLIAQARTGTGKTFSFAIPLIEKLHGELQDRKRGRAPQVLVLAPTRELANQVSKDFSDITKKLSVACFYGGTPYGGQFERMRNGIDILVGTPGRIKDHIQNGKLDLTKLKHVVLDEVDQMLDMGFADQVEEILSVAYKKDSEDNPQTLLFSATCPHWVFNVAKKYMKSTYEQVDLIGKKTQKTAITVEHLAIKCHWTQRAAVIGDVIRVYSGHQGRTIIFCETKKEAQELSQNSAIKQDAQSLHGDIPQKQREITLKGFRNGSFGVLVATNVAARGLDIPEV... | 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 | MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVA... | 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 | MSKRKAPQETLNGGITDMLTELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVSGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFGDFEKRIPREEMLQMQDIVLNEVKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPSFTSESTKQPKLLHQVVEQLQKVHFITDTLSKGETKFMGVCQLPSKNDEKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFAKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEKDIF... | 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 | SMGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTML... | 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 | MAHHHHHHMAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPY... | 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 | ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPA... | 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 | SGDTDEPIFGKKPRIEESITEDLSLADLMPRVKVQSVETVEGCTHEVALPAEEDYLPLKPRVGKAAKEYPFILDAFQREAIQCVDNNQSVLVSAHTSAGKTVCAEYAIALALREKQRVIFTSPIKALSNQKYREMYEEFQDVGLMTGDVTINPTASCLVMTTEILRSMLYRGSEVMREVAWVIFDEIHYMRDSERGVVWEETIILLPDNVHYVFLSATIPNARQFAEWICHLHKQPCHVIYTDYRPTPLQHYIFPAGGDGLHLVVDENGDFREDNFNTAMQVLRDAGDLAKGDQKGRKGGTKGPSNVFKIVKMIMERNFQ... | 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. | ATNGKLFPWAQIRLPTAVVPLRYELSLHPNLTSMTFRGSVTISVQALQVTWNIILHSTGHNISRVTFMSAVSSQEKQAEILEYAYHGQIAIVAPEALLAGHNYTLKIEYSANISSSYYGFYGFSYTDESNEKKYFAATQFEPLAARSAFPCFDEPAFKATFIIKIIRDEQYTALSNMPKKSSVVLDDGLVQDEFSESVKMSTYLVAFIVGEMKNLSQDVNGTLVSIYAVPEKIGQVHYALETTVKLLEFFQNYFEIQYPLKKLDLVAIPDFEAGAMENWGLLTFREETLLYDSNTSSMADRKLVTKIIAHELAHQWFGNL... | 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 | SILVRRDAAPGASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDEEHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTY... | 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 | MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPH... | 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 | GSMNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEY... | 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 | GSTSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVV... | 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 AMMONIU... | 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 | GPDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQ... | 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) | MHHHHHHPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDH... | 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 0.0... | 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 | MGSSHHHHHHSQDPMPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLL... | 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 | SMEQPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTS... | 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 | SGPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEH... | 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 | NQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLEQPFRIELIQGSKVNAD... | 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, p... | 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 | MDYKDDDDKGSATMDLPPQLSFGLYVAAFALGFPLNVLAIRGATAHARLRLTPSAVYALNLGCSDLLLTVSLPLKAVEALASGAWPLPASLCPVFAVAHFAPLYAGGGFLAALSAARYLGAAFPLGYQAFRRPCYSWGVCAAIWALVLCHLGLVFGLEAPGGWLDHSNTSLGINTPVNGSPVCLEAWDPASAGPARFSLSLLLFFLPLAITAFCFVGCLRALARGSNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVR... | 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 | GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVI... | 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 | DSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHT... | 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 | GPKVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESK... | 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 ... | 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) | HNMAGVGPGGYAAEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTRVRPREAFGFEQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINVDISGMKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGY... | 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 | SMEQPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTS... | 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 | GSHMIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQD... | 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 | AQPSSQKATNHNLHITEKLEVLAKAYSVQGDKWRALGYAKAINALKSFHKPVTSYQEACSIPGIGKRMAEKIIEILESGHLRKLDHISESVPVLELFSNIWGAGTKTAQMWYQQGFRSLEDIRSQASLTTQQAIGLKHYSDFLERMPREEATEIEQTVQKAAQAFNSGLLCVACGSYRRGKATCGDVDVLITHPDGRSHRGIFSRLLDSLRQEGFLTDDLVSQEENGQQQKYLGVCRLPGPGRRHRRLDIIVVPYSEFACALLYFTGSAHFNRSMRALAKTKGMSLSEHALSTAVVRNTHGCKVGPGRVLPTPTEKDVFR... | 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. | EDDIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVG... | 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 | MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPH... | 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 mil... | 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) | MGIQGLLQFIKEASEPIHVRKYKGQVVAVDTYCWLHKGAIACAEKLAKGEPTDRYVGFCMKFVNMLLSHGIKPILVFDGCTLPSKKEVERSRRERRQANLLKGKQLLREGKVSEARECFTRSINITHAMAHKVIKAARSQGVDCLVAPYEADAQLAYLNKAGIVQAIITEDSDLLAFGCKKVILKMDQFGNGLEIDQARLGMCRQLGDVFTEEKFRYMCILSGCDYLSSLRGIGLAKACKVLRLANNPDIVKVIKKIGHYLKMNITVPEDYINGFIRANNTFLYQLVFDPIKRKLIPLNAYEDDVDPETLSYAGQYVDDS... | 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... | 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 | MSKRKAPQETLNGGITDMLTELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVSGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFGDFEKRIPREEMLQMQDIVLNEVKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPSFTSESTKQPKLLHQVVEQLQKVHFITDTLSKGETKFMGVCQLPSKNDEKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFNKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEKDIF... | 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 | MSSNAGEWCLMESDPGVFTELIKGFGCRGAQVEEIWSLEPESFEKLKPVHGLIFLFKWQPGEEPAGSVVQDSRLETIFFAKQVINNACATQAIVSVLLNCTHQDVHLGETLSEFKEFSQSFDAAMKGLALSNSDVIRQVHNSFARQQMFEFDTKTPAKEEDAFHFVSYVPVNGRLYELDGLREGPIDLGACNQDDWITAVRPVIEKRIQKYSEGEIRFNLMAIVSDRKMIYEQKIAELQRQLAEEPMDTDQGSTVLSAIQSEVARNQMLIEEEVQKLKRYKIENIRRKHNYLPFIMELLKTLAEHQQLIPLVEKAKEKQN... | 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 | SMAAAEGPVGDGELWQTWLPNHVVFLRLREGLKNQSPTEAEKPASSSLPSSPPPQLLTRNVVFGLGGELFLWDGEDSSFLVVRLRGPSGGGEEPALSQYQRLLCINPPLFEIYQVLLSPTQHHVALIGIKGLMVLELPKRWGKNSEFEGGKSTVNCSTTPVAERFFTSSTSLTLKHAAWYPSEILDPHVVLLTSDNVIRIYSLREPQTPTNVIILSEAEEESLVLNKGRAYTASLGETAVAFDFGPLAAVPKTLFGQNGKDEVVAYPLYILYENGETFLTYISLLHSPGNIGKLLGPLPMHPAAEDNYGYDACAVLCLPC... | 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 | GSKWKVFIDQINRSLENYEPCSSQNCSCYHGVIEEDLTPFRGGISRKMMAEVVRRKLGTHYQITKNRLYRENDCMFPSRCSGVEHFILEVIGRLPDMEMVINVRDYPQVPKWMEPAIPVFSFSKTSEYHDIMYPAWTFWEGGPAVWPIYPTGLGRWDLFREDLVRSAAQWPWKKKNSTAYFRGSRTSPERDPLILLSRKNPKLVDAEYTKNQAWKSMKDTLGKPAAKDVHLVDHCKYKYLFNFRGVAASFRFKHLFLCGSLVFHVGDEWLEFFYPQLKPWVHYIPVKTDLSNVQELLQFVKANDDVAQEIAERGSQFIRN... | 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 | MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKKKSLMDIPESQSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKAPALSSKASAESPSSESKGKVQLLY... | 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 | SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKR... | 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- an... | 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 | MGHHHHHHTLFIALYDYEARTEDDLTFTKGEKFHILNNTEGDWWEARSLSSGKTGCIPSNYVAPVDSIQAEEWYFGKIGRKDAERQLLSPGNPQGAFLIRESETTKGAYSLSIRDWDQTRGDHVKHYKIRKLDMGGYYITTRVQFNSVQELVQHYMEVNDGLCNLLIAPCTIMKPQTLGLAKDAWEISRSSITLERRLGTGCFGDVWLGTWNGSTKVAVKTLKPGTMSPKAFLEEAQVMKLLRHDKLVQLYAVVSEEPIYIVTEFMCHGSLLDFLKNPEGQDLRLPQLVDMAAQVAEGMAYMERMNYIHRDLRAANILVG... | 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 imme... | 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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