Unnamed: 0
int64
1
20.1k
Entry ID
stringlengths
4
8
Experimental Method
stringclasses
4 values
Deposition Date
stringdate
1990-04-02 00:00:00
2025-12-09 00:00:00
Release Date
stringdate
1991-07-15 00:00:00
2026-03-04 00:00:00
Ligand
stringclasses
339 values
Value
float64
0.01
183M
Type
stringclasses
5 values
Unit
stringclasses
2 values
PDB ID
stringlengths
4
8
Total Number of Non-polymer Instances
float64
1
168
Refinement Resolution (Å)
stringclasses
466 values
Structure Determination Methodology
stringclasses
1 value
DOI
stringlengths
12
34
Expression Host
stringclasses
33 values
Source Organism
stringclasses
52 values
Macromolecule Name
stringlengths
3
318
Entity ID
float64
1
16
Ligand ID
stringlengths
2
8
Ligand Name
stringlengths
5
339
Ligand SMILES
stringlengths
4
121
Protein
stringclasses
3 values
Molecular Weight
float64
150
978
3,609
7O7J
X-RAY DIFFRACTION
2021-04-13
2021-11-24
null
null
null
null
7O7J
1
2.81
experimental
10.1038/s41467-021-26935-z
Spodoptera aff. frugiperda 1 BOLD-2017
Homo sapiens
Homeodomain-interacting protein kinase 3
1
6ZV
N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine
CCN1CCN(CC1)Cc2ccc(nc2)Nc3ncc(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)F
HSA
506.605
3,610
7Y13
ELECTRON MICROSCOPY
2022-06-06
2022-07-20
null
null
null
null
7Y13
7
3.1
experimental
10.1038/s42003-022-03668-3
Spodoptera frugiperda
Escherichia coli, Homo sapiens
Soluble cytochrome b562,Mas-related G-protein coupled receptor member D
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,611
8A0U
X-RAY DIFFRACTION
2022-05-30
2022-08-17
null
null
null
null
8A0U
16
2.895
experimental
10.1002/cmdc.202200303
Escherichia coli 'BL21-Gold(DE3)pLysS AG
Homo sapiens
Transcriptional enhancer factor TEF-5
1
KMU
2-[(2~{S})-2-(aminomethyl)-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-4-yl]benzamide
c1ccc(cc1)C2(Cc3c(ccc(c3c4ccccc4C(=O)N)Cl)O2)CN
HSA
378.859
3,613
8A0U
X-RAY DIFFRACTION
2022-05-30
2022-08-17
null
null
null
null
8A0U
16
2.895
experimental
10.1002/cmdc.202200303
Escherichia coli 'BL21-Gold(DE3)pLysS AG
Homo sapiens
Transcriptional enhancer factor TEF-5
1
MYR
MYRISTIC ACID
CCCCCCCCCCCCCC(=O)O
HSA
228.376
3,614
8HJE
X-RAY DIFFRACTION
2022-11-23
2023-05-03
null
null
null
null
8HJE
1
2.85
experimental
10.1016/j.ejmech.2023.115369
Escherichia coli, Escherichia
Homo sapiens
Ubiquitin carboxyl-terminal hydrolase 28
1
VIS
2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide
CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)Nc2ccc(c(c2)c3ccccn3)Cl
HSA
421.305
3,617
8Q26
X-RAY DIFFRACTION
2023-08-01
2024-08-14
null
null
null
null
8Q26
8
1.9
experimental
10.1016/j.str.2024.08.001
null
synthetic construct
MYR-GLY-ASN-CYS-PHE-SER-LYS-PRO-ARG
2
COA
COENZYME A
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
HSA
767.541
3,621
8QZ6
ELECTRON MICROSCOPY
2023-10-26
2024-11-13
null
null
null
null
8QZ6
6
3.2
experimental
10.1038/s41594-024-01414-3
Escherichia coli
Vicugna pacos
Nanobody-22
2
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,624
8Y93
ELECTRON MICROSCOPY
2024-02-06
2024-05-29
TP0
102
Ki
nM
8Y93
3
3
experimental
10.1038/s41586-024-07437-6
Homo sapiens
Homo sapiens
Sodium-dependent noradrenaline transporter
1
TP0
Amitriptyline
CN(C)CCC=C1c2ccccc2CCc3c1cccc3
HSA
277.411
3,631
9G0U
X-RAY DIFFRACTION
2024-07-08
2025-02-26
null
null
null
null
9G0U
21
2.5
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,632
9G0U
X-RAY DIFFRACTION
2024-07-08
2025-02-26
null
null
null
null
9G0U
21
2.5
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
PAM
PALMITOLEIC ACID
CCCCCCC=CCCCCCCCC(=O)O
HSA
254.414
3,633
9G0U
X-RAY DIFFRACTION
2024-07-08
2025-02-26
null
null
null
null
9G0U
21
2.5
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
LMT
DODECYL-BETA-D-MALTOSIDE
CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
HSA
510.621
3,634
9G0U
X-RAY DIFFRACTION
2024-07-08
2025-02-26
null
null
null
null
9G0U
21
2.5
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
A1IHJ
(1~{S},2~{S})-2-[5-[[5-chloranyl-2,4-bis(fluoranyl)phenyl]-(2-fluoranyl-2-methyl-propyl)amino]-3-methoxy-pyrazin-2-yl]carbonylcyclopropane-1-carboxylic acid
CC(C)(CN(c1cc(c(cc1F)F)Cl)c2cnc(c(n2)OC)C(=O)C3CC3C(=O)O)F
HSA
457.836
3,635
9G0V
X-RAY DIFFRACTION
2024-07-08
2025-02-26
null
null
null
null
9G0V
5
2.784
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,636
9G0V
X-RAY DIFFRACTION
2024-07-08
2025-02-26
null
null
null
null
9G0V
5
2.784
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
LMT
DODECYL-BETA-D-MALTOSIDE
CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
HSA
510.621
3,637
9G0V
X-RAY DIFFRACTION
2024-07-08
2025-02-26
null
null
null
null
9G0V
5
2.784
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
GSH
Glutathione
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
HSA
307.328
3,638
9G0V
X-RAY DIFFRACTION
2024-07-08
2025-02-26
null
null
null
null
9G0V
5
2.784
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
A1IHO
1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
c1cc(c(cc1N2C(=O)CCCC23CCN(CC3)c4cc(ncn4)OCC(F)(F)F)F)F
HSA
456.415
3,639
1O6U
X-RAY DIFFRACTION
2002-10-16
2003-10-17
null
null
null
null
1O6U
3
2.05
experimental
10.1016/S0969-2126(02)00884-5
Escherichia coli BL21
Homo sapiens
SEC14-LIKE PROTEIN 2
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,641
1Z9Y
X-RAY DIFFRACTION
2005-04-05
2006-05-23
null
null
null
null
1Z9Y
4
1.66
experimental
null
Escherichia coli
Homo sapiens
Carbonic anhydrase II
1
FUN
5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID
c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
HSA
330.749
3,642
1Z9Y
X-RAY DIFFRACTION
2005-04-05
2006-05-23
null
null
null
null
1Z9Y
4
1.66
experimental
null
Escherichia coli
Homo sapiens
Carbonic anhydrase II
1
BE7
(4-CARBOXYPHENYL)(CHLORO)MERCURY
c1cc(ccc1C(=O)O)[Hg]Cl
HSA
357.158
3,644
2AAX
X-RAY DIFFRACTION
2005-07-14
2005-07-26
null
null
null
null
2AAX
3
1.75
experimental
10.1074/jbc.M504098200
Escherichia coli BL21(DE3)
Homo sapiens
Mineralocorticoid receptor
1
PDN
17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE
CC12CC(=O)C3C(C1CCC2(C(=CO)O)O)CCC4=CC(=O)C=CC34C
HSA
358.434
3,645
2AG9
X-RAY DIFFRACTION
2005-07-26
2005-10-25
null
null
null
null
2AG9
15
2.2
experimental
10.1021/bi050668w
Escherichia coli BL21(DE3)
Homo sapiens
Ganglioside GM2 activator
1
MYR
MYRISTIC ACID
CCCCCCCCCCCCCC(=O)O
HSA
228.376
3,647
2HMB
X-RAY DIFFRACTION
1992-09-11
1994-01-31
null
null
null
null
2HMB
1
2.1
experimental
null
null
Homo sapiens
MUSCLE FATTY ACID BINDING PROTEIN
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,649
2L98
SOLUTION NMR
2011-02-02
2011-03-30
null
null
null
null
2L98
3
null
experimental
10.1021/bi101985j
Escherichia coli BL21(DE3)
Homo sapiens
Troponin C, slow skeletal and cardiac muscles
1
STL
RESVERATROL
c1cc(ccc1C=Cc2cc(cc(c2)O)O)O
HSA
228.247
3,650
3HKU
X-RAY DIFFRACTION
2009-05-25
2009-10-13
null
null
null
null
3HKU
2
1.8
experimental
10.1021/jm900914e
Escherichia coli
Homo sapiens
Carbonic anhydrase 2
1
TOR
[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate
CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C
HSA
339.366
3,652
3LM5
X-RAY DIFFRACTION
2010-01-29
2010-03-16
null
null
null
null
3LM5
1
2.29
experimental
10.1021/acs.jmedchem.0c01174
Escherichia coli
Homo sapiens
Serine/threonine-protein kinase 17B
1
QUE
3,5,7,3',4'-PENTAHYDROXYFLAVONE
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
HSA
302.238
3,653
3O19
X-RAY DIFFRACTION
2010-07-21
2010-09-22
null
null
null
null
3O19
2
1.66
experimental
null
Escherichia coli
Homo sapiens
Prostaglandin-H2 D-isomerase
1
OLA
OLEIC ACID
CCCCCCCCC=CCCCCCCCC(=O)O
HSA
282.468
3,654
3O19
X-RAY DIFFRACTION
2010-07-21
2010-09-22
null
null
null
null
3O19
2
1.66
experimental
null
Escherichia coli
Homo sapiens
Prostaglandin-H2 D-isomerase
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,657
3VKK
X-RAY DIFFRACTION
2011-11-17
2012-11-21
null
null
null
null
3VKK
9
2
experimental
null
Escherichia coli
Homo sapiens
Cytosolic beta-glucosidase
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,658
3VKK
X-RAY DIFFRACTION
2011-11-17
2012-11-21
null
null
null
null
3VKK
9
2
experimental
null
Escherichia coli
Homo sapiens
Cytosolic beta-glucosidase
1
OLA
OLEIC ACID
CCCCCCCCC=CCCCCCCCC(=O)O
HSA
282.468
3,659
3VKK
X-RAY DIFFRACTION
2011-11-17
2012-11-21
null
null
null
null
3VKK
9
2
experimental
null
Escherichia coli
Homo sapiens
Cytosolic beta-glucosidase
1
MAN
alpha-D-mannopyranose
C(C1C(C(C(C(O1)O)O)O)O)O
HSA
180.156
3,663
4JC7
X-RAY DIFFRACTION
2013-02-21
2014-01-01
null
null
null
null
4JC7
11
2.7
experimental
10.1074/jbc.M113.534628
Komagataella pastoris
Homo sapiens
Leukotriene C4 synthase
1
PAM
PALMITOLEIC ACID
CCCCCCC=CCCCCCCCC(=O)O
HSA
254.414
3,664
4JC7
X-RAY DIFFRACTION
2013-02-21
2014-01-01
null
null
null
null
4JC7
11
2.7
experimental
10.1074/jbc.M113.534628
Komagataella pastoris
Homo sapiens
Leukotriene C4 synthase
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,665
4JC7
X-RAY DIFFRACTION
2013-02-21
2014-01-01
null
null
null
null
4JC7
11
2.7
experimental
10.1074/jbc.M113.534628
Komagataella pastoris
Homo sapiens
Leukotriene C4 synthase
1
GTX
S-HEXYLGLUTATHIONE
CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
HSA
392.498
3,666
5TE0
X-RAY DIFFRACTION
2016-09-20
2016-11-02
XIN
63
Kd
nM
5TE0
10
1.9
experimental
null
Escherichia coli
Homo sapiens
AP2-associated protein kinase 1
1
XIN
methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)NC(=C3c4ccc(cc4NC3=O)C(=O)OC)c5ccccc5
HSA
539.636
3,670
6BML
X-RAY DIFFRACTION
2017-11-15
2018-01-24
null
null
null
null
6BML
9
2.95
experimental
10.1126/science.aao6326
Komagataella pastoris
Homo sapiens
human DHHC20 palmitoyltransferase
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,672
6BML
X-RAY DIFFRACTION
2017-11-15
2018-01-24
null
null
null
null
6BML
9
2.95
experimental
10.1126/science.aao6326
Komagataella pastoris
Homo sapiens
human DHHC20 palmitoyltransferase
1
PAP
3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)N
HSA
507.182
3,673
6FBP
X-RAY DIFFRACTION
2017-12-19
2019-01-30
null
null
null
null
6FBP
12
1.65
experimental
10.1111/febs.14790
Escherichia coli BL21(DE3)
Homo sapiens
S-adenosylmethionine synthase isoform type-2
1
ADN
ADENOSINE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
HSA
267.245
3,674
6FBP
X-RAY DIFFRACTION
2017-12-19
2019-01-30
null
null
null
null
6FBP
12
1.65
experimental
10.1111/febs.14790
Escherichia coli BL21(DE3)
Homo sapiens
S-adenosylmethionine synthase isoform type-2
1
PPK
(DIPHOSPHONO)AMINOPHOSPHONIC ACID
N(P(=O)(O)O)P(=O)(O)OP(=O)(O)O
HSA
256.968
3,679
6FBP
X-RAY DIFFRACTION
2017-12-19
2019-01-30
null
null
null
null
6FBP
12
1.65
experimental
10.1111/febs.14790
Escherichia coli BL21(DE3)
Homo sapiens
S-adenosylmethionine synthase isoform type-2
1
PG4
TETRAETHYLENE GLYCOL
C(COCCOCCOCCO)O
HSA
194.227
3,681
7G0X
X-RAY DIFFRACTION
2023-04-27
2023-06-14
null
null
null
null
7G0X
2
1.48
experimental
10.1107/S2059798325006096
Escherichia coli BL21(DE3)
Homo sapiens
Fatty acid-binding protein, adipocyte
1
MYR
MYRISTIC ACID
CCCCCCCCCCCCCC(=O)O
HSA
228.376
3,682
7KC6
X-RAY DIFFRACTION
2020-10-05
2021-10-06
803
2,400
IC50
nM
7KC6
4
1.85
experimental
null
Escherichia coli K-12
Homo sapiens
Integrin alpha-L
1
803
LOVASTATIN
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
HSA
404.547
3,684
9EOT
ELECTRON MICROSCOPY
2024-03-15
2024-11-13
null
null
null
null
9EOT
6
3.02
experimental
10.1038/s41594-024-01414-3
Escherichia coli
Vicugna pacos
Nanobody-02
2
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,706
5OOB
X-RAY DIFFRACTION
2017-08-07
2017-11-15
null
null
null
null
5OOB
4
2.79
experimental
10.1038/s41467-017-01402-w
null
Homo sapiens
Negative elongation factor E
3
MGT
7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE
CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
HSA
539.224
3,710
2FR3
X-RAY DIFFRACTION
2006-01-18
2006-09-19
REA
200
Kd
nM
2FR3
2
1.48
experimental
10.1016/j.jmb.2006.08.059
Escherichia coli
Homo sapiens
Cellular retinoic acid binding protein 2
1
REA
RETINOIC ACID
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
HSA
300.442
3,712
2KQD
SOLUTION NMR
2009-11-04
2010-01-19
null
null
null
null
2KQD
3
null
experimental
10.1038/nsmb.1747
Escherichia coli
Homo sapiens
Aprataxin and PNK-like factor
1
ADN
ADENOSINE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
HSA
267.245
3,713
2KQD
SOLUTION NMR
2009-11-04
2010-01-19
null
null
null
null
2KQD
3
null
experimental
10.1038/nsmb.1747
Escherichia coli
Homo sapiens
Aprataxin and PNK-like factor
1
RIB
alpha-D-ribofuranose
C(C1C(C(C(O1)O)O)O)O
HSA
150.13
3,714
2NOA
X-RAY DIFFRACTION
2006-10-25
2007-02-13
null
null
null
null
2NOA
4
1.8
experimental
10.1093/nar/gkl1038
Escherichia coli
Homo sapiens
deoxycytidine kinase
1
ADP
ADENOSINE-5'-DIPHOSPHATE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
HSA
427.203
3,715
2NOA
X-RAY DIFFRACTION
2006-10-25
2007-02-13
null
null
null
null
2NOA
4
1.8
experimental
10.1093/nar/gkl1038
Escherichia coli
Homo sapiens
deoxycytidine kinase
1
3TC
4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE
C1C(OC(S1)CO)N2C=CC(=NC2=O)N
HSA
229.261
3,717
2UUH
X-RAY DIFFRACTION
2007-03-02
2007-07-17
null
null
null
null
2UUH
11
2.15
experimental
10.1038/NATURE06009
Komagataella pastoris
Homo sapiens
LEUKOTRIENE C4 SYNTHASE
1
LMU
DODECYL-ALPHA-D-MALTOSIDE
CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
HSA
510.621
3,718
2UUH
X-RAY DIFFRACTION
2007-03-02
2007-07-17
null
null
null
null
2UUH
11
2.15
experimental
10.1038/NATURE06009
Komagataella pastoris
Homo sapiens
LEUKOTRIENE C4 SYNTHASE
1
GSH
Glutathione
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
HSA
307.328
3,719
2UUH
X-RAY DIFFRACTION
2007-03-02
2007-07-17
null
null
null
null
2UUH
11
2.15
experimental
10.1038/NATURE06009
Komagataella pastoris
Homo sapiens
LEUKOTRIENE C4 SYNTHASE
1
PAM
PALMITOLEIC ACID
CCCCCCC=CCCCCCCCC(=O)O
HSA
254.414
3,720
2UUH
X-RAY DIFFRACTION
2007-03-02
2007-07-17
null
null
null
null
2UUH
11
2.15
experimental
10.1038/NATURE06009
Komagataella pastoris
Homo sapiens
LEUKOTRIENE C4 SYNTHASE
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,722
2Y05
X-RAY DIFFRACTION
2010-11-30
2011-01-26
null
null
null
null
2Y05
20
2.2
experimental
null
Escherichia coli BL21(DE3)
Homo sapiens
PROSTAGLANDIN REDUCTASE 1
1
NAP
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
HSA
743.409
3,723
2Y05
X-RAY DIFFRACTION
2010-11-30
2011-01-26
null
null
null
null
2Y05
20
2.2
experimental
null
Escherichia coli BL21(DE3)
Homo sapiens
PROSTAGLANDIN REDUCTASE 1
1
RAL
RALOXIFENE
c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
HSA
473.594
3,726
2YDX
X-RAY DIFFRACTION
2011-03-25
2011-04-27
null
null
null
null
2YDX
35
2.8
experimental
10.1042/BJ20121580
Escherichia coli BL21(DE3)
Homo sapiens
METHIONINE ADENOSYLTRANSFERASE 2 SUBUNIT BETA
1
STL
RESVERATROL
c1cc(ccc1C=Cc2cc(cc(c2)O)O)O
HSA
228.247
3,727
2YDX
X-RAY DIFFRACTION
2011-03-25
2011-04-27
null
null
null
null
2YDX
35
2.8
experimental
10.1042/BJ20121580
Escherichia coli BL21(DE3)
Homo sapiens
METHIONINE ADENOSYLTRANSFERASE 2 SUBUNIT BETA
1
NAP
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
HSA
743.409
3,730
2YDX
X-RAY DIFFRACTION
2011-03-25
2011-04-27
null
null
null
null
2YDX
35
2.8
experimental
10.1042/BJ20121580
Escherichia coli BL21(DE3)
Homo sapiens
METHIONINE ADENOSYLTRANSFERASE 2 SUBUNIT BETA
1
TXP
1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(C5)C(=O)N)O)O)O)OP(=O)(O)O)N
HSA
747.441
3,731
3BUR
X-RAY DIFFRACTION
2008-01-03
2008-04-01
null
null
null
null
3BUR
14
1.62
experimental
10.1074/jbc.M801778200
Escherichia coli
Homo sapiens
3-oxo-5-beta-steroid 4-dehydrogenase
1
NAP
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
HSA
743.409
3,732
3BUR
X-RAY DIFFRACTION
2008-01-03
2008-04-01
null
null
null
null
3BUR
14
1.62
experimental
10.1074/jbc.M801778200
Escherichia coli
Homo sapiens
3-oxo-5-beta-steroid 4-dehydrogenase
1
TES
TESTOSTERONE
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
HSA
288.431
3,734
3EIG
X-RAY DIFFRACTION
2008-09-15
2009-05-26
MTX
0.194984
Kd
nM
3EIG
10
1.7
experimental
10.1074/jbc.M109.018010
Escherichia coli
Homo sapiens
Dihydrofolate reductase
1
MTX
METHOTREXATE
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
HSA
454.447
3,806
4DL5
X-RAY DIFFRACTION
2012-02-05
2012-05-09
null
null
null
null
4DL5
4
2.92
experimental
10.1073/pnas.1202681109
null
null
DNA (5'-D(P*TP*AP*GP*TP*GP*TP*GP*AP*C)-3')
3
CPT
Cisplatin
[NH3][Pt]([NH3])(Cl)Cl
HSA
300.046
3,809
4DL6
X-RAY DIFFRACTION
2012-02-05
2012-05-09
null
null
null
null
4DL6
4
2.5
experimental
10.1073/pnas.1202681109
null
null
DNA (5'-D(*TP*AP*GP*TP*GP*TP*GP*CP*C)-3')
3
CPT
Cisplatin
[NH3][Pt]([NH3])(Cl)Cl
HSA
300.046
3,812
4EEY
X-RAY DIFFRACTION
2012-03-28
2012-05-09
null
null
null
null
4EEY
3
2.32
experimental
10.1038/nsmb.2295
null
null
5'-D(*TP*GP*GP*AP*GP*GP*AP*GP*A)-3'
3
DCP
2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
HSA
467.157
3,815
4H2F
X-RAY DIFFRACTION
2012-09-12
2012-11-28
null
null
null
null
4H2F
4
1.85
experimental
10.1016/j.str.2012.10.001
Escherichia coli
Homo sapiens
5'-nucleotidase
1
ADN
ADENOSINE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
HSA
267.245
3,819
4QOH
X-RAY DIFFRACTION
2014-06-20
2015-07-01
STL
913
IC50
nM
4QOH
7
1.6
experimental
null
Escherichia coli
Homo sapiens
Ribosyldihydronicotinamide dehydrogenase [quinone]
1
FAD
FLAVIN-ADENINE DINUCLEOTIDE
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
HSA
785.557
3,830
4TKB
X-RAY DIFFRACTION
2014-05-26
2015-01-28
null
null
null
null
4TKB
3
0.86
experimental
10.1002/anie.201409830
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
DAO
LAURIC ACID
CCCCCCCCCCCC(=O)O
HSA
200.322
3,831
4TKB
X-RAY DIFFRACTION
2014-05-26
2015-01-28
null
null
null
null
4TKB
3
0.86
experimental
10.1002/anie.201409830
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
P6G
HEXAETHYLENE GLYCOL
C(COCCOCCOCCOCCOCCO)O
HSA
282.333
3,833
4ZVM
X-RAY DIFFRACTION
2015-05-18
2016-03-30
null
null
null
null
4ZVM
6
1.973
experimental
10.1021/acs.biochem.5b00884
Escherichia coli BL21(DE3)
Homo sapiens
Ribosyldihydronicotinamide dehydrogenase [quinone]
1
FAD
FLAVIN-ADENINE DINUCLEOTIDE
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
HSA
785.557
3,834
4ZVM
X-RAY DIFFRACTION
2015-05-18
2016-03-30
null
null
null
null
4ZVM
6
1.973
experimental
10.1021/acs.biochem.5b00884
Escherichia coli BL21(DE3)
Homo sapiens
Ribosyldihydronicotinamide dehydrogenase [quinone]
1
DM2
DOXORUBICIN
CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N)O
HSA
543.525
3,835
5B28
X-RAY DIFFRACTION
2016-01-12
2017-01-18
null
null
null
null
5B28
2
0.9
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,836
5B28
X-RAY DIFFRACTION
2016-01-12
2017-01-18
null
null
null
null
5B28
2
0.9
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
1PE
PENTAETHYLENE GLYCOL
C(COCCOCCOCCOCCO)O
HSA
238.28
3,837
5B29
X-RAY DIFFRACTION
2016-01-12
2017-01-18
null
null
null
null
5B29
1
1.28
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,845
6J5Z
X-RAY DIFFRACTION
2019-01-12
2019-09-25
null
null
null
null
6J5Z
3
1.3
experimental
10.1038/s41467-019-12710-8
Escherichia coli
Homo sapiens
Histidine triad nucleotide-binding protein 1
1
ADN
ADENOSINE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
HSA
267.245
3,847
6M89
X-RAY DIFFRACTION
2018-08-21
2019-01-23
QUE
2,300
IC50
nM
6M89
1
1.85
experimental
10.1021/acs.jmedchem.8b01593
Escherichia coli
Homo sapiens
Inositol polyphosphate multikinase,Inositol polyphosphate multikinase
1
QUE
3,5,7,3',4'-PENTAHYDROXYFLAVONE
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
HSA
302.238
3,848
6U1U
X-RAY DIFFRACTION
2019-08-16
2019-10-09
null
null
null
null
6U1U
1
1.75
experimental
null
Escherichia coli K-12
Homo sapiens
Angiopoietin-related protein 4
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,849
6U73
X-RAY DIFFRACTION
2019-08-31
2019-10-09
null
null
null
null
6U73
1
2.38
experimental
null
Escherichia coli K-12
Homo sapiens
Angiopoietin-related protein 4
1
MYR
MYRISTIC ACID
CCCCCCCCCCCCCC(=O)O
HSA
228.376
3,850
7ER8
X-RAY DIFFRACTION
2021-05-06
2022-01-19
SAS
3.27965
-TΔS
kJ/mol
7ER8
9
1.45
experimental
10.1021/acs.jmedchem.1c01664
Escherichia coli
Homo sapiens
Flavin reductase (NADPH)
1
NAP
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
HSA
743.409
3,855
7WJ1
X-RAY DIFFRACTION
2022-01-05
2023-01-25
null
null
null
null
7WJ1
2
0.86
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
ACD
ARACHIDONIC ACID
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
HSA
304.474
3,856
7WJ1
X-RAY DIFFRACTION
2022-01-05
2023-01-25
null
null
null
null
7WJ1
2
0.86
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
P6G
HEXAETHYLENE GLYCOL
C(COCCOCCOCCOCCOCCO)O
HSA
282.333
3,857
7WOM
X-RAY DIFFRACTION
2022-01-21
2023-01-25
null
null
null
null
7WOM
1
0.9
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
EPA
5,8,11,14,17-EICOSAPENTAENOIC ACID
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
HSA
302.458
3,859
7Y14
ELECTRON MICROSCOPY
2022-06-06
2022-07-20
null
null
null
null
7Y14
5
3.2
experimental
10.1038/s42003-022-03668-3
Spodoptera frugiperda
Escherichia coli, Homo sapiens
Soluble cytochrome b562,Mas-related G-protein coupled receptor member D
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,860
8ZP2
ELECTRON MICROSCOPY
2024-05-29
2024-09-11
null
null
null
null
8ZP2
5
2.4
experimental
10.1038/s41422-024-01024-0
Escherichia coli
Lama glama
Nb_BB4
2
A1LX4
(3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine
Cc1ccccc1OC(CCNC)c2ccccc2
HSA
255.361
3,866
9G14
X-RAY DIFFRACTION
2024-07-09
2025-02-26
null
null
null
null
9G14
23
2.24
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
GSH
Glutathione
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
HSA
307.328
3,867
9G14
X-RAY DIFFRACTION
2024-07-09
2025-02-26
null
null
null
null
9G14
23
2.24
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,868
9G14
X-RAY DIFFRACTION
2024-07-09
2025-02-26
null
null
null
null
9G14
23
2.24
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
PAM
PALMITOLEIC ACID
CCCCCCC=CCCCCCCCC(=O)O
HSA
254.414
3,869
9G14
X-RAY DIFFRACTION
2024-07-09
2025-02-26
null
null
null
null
9G14
23
2.24
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
LMT
DODECYL-BETA-D-MALTOSIDE
CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
HSA
510.621
3,870
9G14
X-RAY DIFFRACTION
2024-07-09
2025-02-26
null
null
null
null
9G14
23
2.24
experimental
10.1021/acs.jmedchem.4c02897
Pichia
Homo sapiens
Leukotriene C4 synthase
1
A1IHS
1-(phenylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one
c1ccc(cc1)CN2C(=O)CCCC23CCN(CC3)c4cnc5ccccc5n4
HSA
386.499
3,873
1BX4
X-RAY DIFFRACTION
1998-10-13
1999-10-13
null
null
null
null
1BX4
7
1.5
experimental
10.1021/bi9815445
Escherichia coli
Homo sapiens
PROTEIN (ADENOSINE KINASE)
1
ADN
ADENOSINE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
HSA
267.245
3,874
1JUJ
X-RAY DIFFRACTION
2001-08-24
2001-09-19
LYA
340
Ki
nM
1JUJ
8
3
experimental
10.1006/jmbi.2001.5074
Escherichia coli
Homo sapiens
THYMIDYLATE SYNTHASE
1
UMP
2'-DEOXYURIDINE 5'-MONOPHOSPHATE
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
HSA
308.183
3,891
1MA0
X-RAY DIFFRACTION
2002-07-30
2002-08-02
null
null
null
null
1MA0
12
2.3
experimental
10.1021/bi0257639
Escherichia coli
Homo sapiens
Glutathione-dependent formaldehyde dehydrogenase
1
NAD
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
HSA
663.43
3,892
1MA0
X-RAY DIFFRACTION
2002-07-30
2002-08-02
null
null
null
null
1MA0
12
2.3
experimental
10.1021/bi0257639
Escherichia coli
Homo sapiens
Glutathione-dependent formaldehyde dehydrogenase
1
DAO
LAURIC ACID
CCCCCCCCCCCC(=O)O
HSA
200.322
3,893
1U72
X-RAY DIFFRACTION
2004-08-02
2005-02-01
MTX
6
IC50
nM
1U72
2
1.9
experimental
10.1107/S0907444904030422
Escherichia coli
Homo sapiens
Dihydrofolate reductase
1
NDP
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
HSA
745.425
3,961
2G78
X-RAY DIFFRACTION
2006-02-27
2007-04-17
REA
200
Kd
nM
2G78
2
1.7
experimental
10.1021/ja067546r
Escherichia coli
Homo sapiens
Cellular retinoic acid-binding protein 2
1
REA
RETINOIC ACID
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
HSA
300.442
3,964
2HNX
X-RAY DIFFRACTION
2006-07-13
2006-11-28
null
null
null
null
2HNX
4
1.5
experimental
10.1107/S1744309106038656
Escherichia coli
Homo sapiens
Fatty acid-binding protein, adipocyte
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,966
2WD9
X-RAY DIFFRACTION
2009-03-21
2009-04-21
null
null
null
null
2WD9
5
2.6
experimental
10.1016/J.JMB.2009.03.064
Trichoplusia ni
Homo sapiens
ACYL-COENZYME A SYNTHETASE ACSM2A, MITOCHONDRIAL
1
IBP
IBUPROFEN
CC(C)Cc1ccc(cc1)C(C)C(=O)O
HSA
206.285
3,968
3LEO
X-RAY DIFFRACTION
2010-01-15
2010-10-27
null
null
null
null
3LEO
15
2.1
experimental
10.1074/jbc.M110.105940
Komagataella pastoris
Homo sapiens
Leukotriene C4 synthase
1
PAM
PALMITOLEIC ACID
CCCCCCC=CCCCCCCCC(=O)O
HSA
254.414
3,969
3LEO
X-RAY DIFFRACTION
2010-01-15
2010-10-27
null
null
null
null
3LEO
15
2.1
experimental
10.1074/jbc.M110.105940
Komagataella pastoris
Homo sapiens
Leukotriene C4 synthase
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,972
3LEO
X-RAY DIFFRACTION
2010-01-15
2010-10-27
null
null
null
null
3LEO
15
2.1
experimental
10.1074/jbc.M110.105940
Komagataella pastoris
Homo sapiens
Leukotriene C4 synthase
1
GSH
Glutathione
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
HSA
307.328
3,973
3LEO
X-RAY DIFFRACTION
2010-01-15
2010-10-27
null
null
null
null
3LEO
15
2.1
experimental
10.1074/jbc.M110.105940
Komagataella pastoris
Homo sapiens
Leukotriene C4 synthase
1
LMT
DODECYL-BETA-D-MALTOSIDE
CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
HSA
510.621
3,975
3O2Y
X-RAY DIFFRACTION
2010-07-23
2010-09-22
null
null
null
null
3O2Y
5
1.7
experimental
null
Escherichia coli
Homo sapiens
Prostaglandin-H2 D-isomerase
1
OLA
OLEIC ACID
CCCCCCCCC=CCCCCCCCC(=O)O
HSA
282.468