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
3,976
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
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
3,978
4V2O
X-RAY DIFFRACTION
2014-10-13
2015-12-09
null
null
null
null
4V2O
2
2.13
experimental
10.1002/CMDC.201500494
Escherichia coli
Homo sapiens
SAPOSIN-B
1
CLQ
N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE
CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
HSA
319.88
3,979
4WBK
X-RAY DIFFRACTION
2014-09-03
2015-01-28
null
null
null
null
4WBK
1
1.37
experimental
10.1021/jp510384f
Escherichia coli BL21(DE3)
Homo sapiens
Fatty acid-binding protein, heart
1
STE
STEARIC ACID
CCCCCCCCCCCCCCCCCC(=O)O
HSA
284.484
3,981
5A1I
X-RAY DIFFRACTION
2015-04-30
2016-03-09
null
null
null
null
5A1I
11
1.09
experimental
10.1073/PNAS.1510959113
Escherichia coli BL21
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
3,984
5A1I
X-RAY DIFFRACTION
2015-04-30
2016-03-09
null
null
null
null
5A1I
11
1.09
experimental
10.1073/PNAS.1510959113
Escherichia coli BL21
Homo sapiens
S-ADENOSYLMETHIONINE SYNTHASE ISOFORM TYPE-2
1
SAM
S-ADENOSYLMETHIONINE
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
HSA
398.445
3,985
5A1I
X-RAY DIFFRACTION
2015-04-30
2016-03-09
null
null
null
null
5A1I
11
1.09
experimental
10.1073/PNAS.1510959113
Escherichia coli BL21
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
3,988
5A1I
X-RAY DIFFRACTION
2015-04-30
2016-03-09
null
null
null
null
5A1I
11
1.09
experimental
10.1073/PNAS.1510959113
Escherichia coli BL21
Homo sapiens
S-ADENOSYLMETHIONINE SYNTHASE ISOFORM TYPE-2
1
PG4
TETRAETHYLENE GLYCOL
C(COCCOCCOCCO)O
HSA
194.227
3,989
5MQT
X-RAY DIFFRACTION
2016-12-20
2017-11-22
null
null
null
null
5MQT
9
3.2
experimental
10.1038/s41467-017-01582-5
Escherichia coli
Homo sapiens
Deoxycytidine kinase
1
UDP
URIDINE-5'-DIPHOSPHATE
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
HSA
404.161
3,990
5MQT
X-RAY DIFFRACTION
2016-12-20
2017-11-22
null
null
null
null
5MQT
9
3.2
experimental
10.1038/s41467-017-01582-5
Escherichia coli
Homo sapiens
Deoxycytidine kinase
1
STI
4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
HSA
493.615
3,992
5MQT
X-RAY DIFFRACTION
2016-12-20
2017-11-22
null
null
null
null
5MQT
9
3.2
experimental
10.1038/s41467-017-01582-5
Escherichia coli
Homo sapiens
Deoxycytidine kinase
1
DCM
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
HSA
307.199
3,993
6MNE
X-RAY DIFFRACTION
2018-10-01
2019-04-03
J3Z
3
Ki
nM
6MNE
5
1.86
experimental
10.1111/febs.14784
Spodoptera frugiperda
Homo sapiens
Estradiol 17-beta-dehydrogenase 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
4,002
6Q36
X-RAY DIFFRACTION
2018-12-03
2019-07-03
null
null
null
null
6Q36
6
2.01
experimental
10.1016/j.bmcl.2019.06.022
null
synthetic construct
ACE-PRO-6CW-ARG-LEU-ARG-LYS-2JH-HYP-ASP-SER-PHE-ALN-LYS-GLU-PRO-NH2
2
MYR
MYRISTIC ACID
CCCCCCCCCCCCCC(=O)O
HSA
228.376
4,004
6RVZ
X-RAY DIFFRACTION
2019-06-03
2020-05-20
null
null
null
null
6RVZ
6
2.1
experimental
10.1126/science.aba9763
Spodoptera frugiperda
Homo sapiens
Protein angel homolog 2
1
KL2
adenosine-2',3'-vanadate
c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)O[V](O4)(O)(O)O)N
HSA
367.194
4,006
6RVZ
X-RAY DIFFRACTION
2019-06-03
2020-05-20
null
null
null
null
6RVZ
6
2.1
experimental
10.1126/science.aba9763
Spodoptera frugiperda
Homo sapiens
Protein angel homolog 2
1
ADN
ADENOSINE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
HSA
267.245
4,008
7FDT
X-RAY DIFFRACTION
2021-07-17
2022-07-20
null
null
null
null
7FDT
2
0.86
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
ELA
Elaidic acid
CCCCCCCCC=CCCCCCCCC(=O)O
HSA
282.468
4,009
7FDT
X-RAY DIFFRACTION
2021-07-17
2022-07-20
null
null
null
null
7FDT
2
0.86
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
P6G
HEXAETHYLENE GLYCOL
C(COCCOCCOCCOCCOCCO)O
HSA
282.333
4,010
7FYH
X-RAY DIFFRACTION
2023-04-27
2023-06-14
null
null
null
null
7FYH
3
1.34
experimental
10.1107/S2059798325006096
Escherichia coli BL21(DE3)
Homo sapiens
Fatty acid-binding protein, adipocyte
1
FBB
6-fluoro-1,3-benzothiazol-2-amine
c1cc2c(cc1F)sc(n2)N
HSA
168.196
4,012
7FYH
X-RAY DIFFRACTION
2023-04-27
2023-06-14
null
null
null
null
7FYH
3
1.34
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
4,014
7LH2
ELECTRON MICROSCOPY
2021-01-21
2021-08-25
null
null
null
null
7LH2
4
3.43
experimental
10.1016/j.cell.2021.07.034
Homo sapiens
Homo sapiens
Prestin
1
CLR
CHOLESTEROL
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
HSA
386.664
4,017
7V2G
X-RAY DIFFRACTION
2021-08-09
2022-08-10
null
null
null
null
7V2G
3
0.98
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
4,018
7V2G
X-RAY DIFFRACTION
2021-08-09
2022-08-10
null
null
null
null
7V2G
3
0.98
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
P6G
HEXAETHYLENE GLYCOL
C(COCCOCCOCCOCCOCCO)O
HSA
282.333
4,019
8A0V
X-RAY DIFFRACTION
2022-05-30
2022-08-17
null
null
null
null
8A0V
19
2.699
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
4,021
8A0V
X-RAY DIFFRACTION
2022-05-30
2022-08-17
null
null
null
null
8A0V
19
2.699
experimental
10.1002/cmdc.202200303
Escherichia coli 'BL21-Gold(DE3)pLysS AG
Homo sapiens
Transcriptional enhancer factor TEF-5
1
KNE
[(2~{S})-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-2-yl]methanamine
c1ccc(cc1)C2(Cc3cc(ccc3O2)Cl)CN
HSA
259.736
4,023
8AXZ
X-RAY DIFFRACTION
2022-09-01
2022-10-05
null
null
null
null
8AXZ
9
1.154
experimental
null
Escherichia coli
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
4,026
8AXZ
X-RAY DIFFRACTION
2022-09-01
2022-10-05
null
null
null
null
8AXZ
9
1.154
experimental
null
Escherichia coli
Homo sapiens
S-adenosylmethionine synthase isoform type-2
1
SAM
S-ADENOSYLMETHIONINE
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
HSA
398.445
4,029
8AXZ
X-RAY DIFFRACTION
2022-09-01
2022-10-05
null
null
null
null
8AXZ
9
1.154
experimental
null
Escherichia coli
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
4,030
8C17
X-RAY DIFFRACTION
2022-12-20
2023-03-15
null
null
null
null
8C17
3
2.25
experimental
10.1021/acschembio.2c00936
null
synthetic construct
Stapled peptide
2
MYR
MYRISTIC ACID
CCCCCCCCCCCCCC(=O)O
HSA
228.376
4,032
8JF1
ELECTRON MICROSCOPY
2023-05-16
2024-05-22
null
null
null
null
8JF1
8
2.85
experimental
10.1038/s41467-024-49899-2
Homo sapiens
Homo sapiens
Solute carrier family 23 member 1
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
4,033
8JF1
ELECTRON MICROSCOPY
2023-05-16
2024-05-22
null
null
null
null
8JF1
8
2.85
experimental
10.1038/s41467-024-49899-2
Homo sapiens
Homo sapiens
Solute carrier family 23 member 1
1
NAG
2-acetamido-2-deoxy-beta-D-glucopyranose
CC(=O)NC1C(C(C(OC1O)CO)O)O
HSA
221.209
4,034
8JF1
ELECTRON MICROSCOPY
2023-05-16
2024-05-22
null
null
null
null
8JF1
8
2.85
experimental
10.1038/s41467-024-49899-2
Homo sapiens
Homo sapiens
Solute carrier family 23 member 1
1
CLR
CHOLESTEROL
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
HSA
386.664
4,035
8JF1
ELECTRON MICROSCOPY
2023-05-16
2024-05-22
null
null
null
null
8JF1
8
2.85
experimental
10.1038/s41467-024-49899-2
Homo sapiens
Homo sapiens
Solute carrier family 23 member 1
1
Y01
CHOLESTEROL HEMISUCCINATE
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
HSA
486.737
4,037
8Q3T
X-RAY DIFFRACTION
2023-08-04
2024-08-14
null
null
null
null
8Q3T
9
1.96
experimental
10.1016/j.str.2024.08.001
null
synthetic construct
MYR-GLY-ASN-CYS-PHE-SER-LYS-PRO-ARG-VAL-PRO
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
4,042
9MDF
X-RAY DIFFRACTION
2024-12-05
2025-12-10
null
null
null
null
9MDF
10
2.1
experimental
null
Escherichia coli BL21(DE3)
Homo sapiens
Prostaglandin reductase 1
1
IMN
INDOMETHACIN
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O
HSA
357.793
4,043
9MDF
X-RAY DIFFRACTION
2024-12-05
2025-12-10
null
null
null
null
9MDF
10
2.1
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
4,045
9R10
ELECTRON MICROSCOPY
2025-04-24
2025-11-05
null
null
null
null
9R10
10
3.3
experimental
10.1038/s41467-025-64490-z
Escherichia coli
synthetic construct
Light chain of Fab
3
CLR
CHOLESTEROL
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
HSA
386.664
4,048
1CBS
X-RAY DIFFRACTION
1994-09-28
1995-01-26
REA
200
Kd
nM
1CBS
1
1.8
experimental
10.1016/S0969-2126(94)00125-1
Escherichia coli BL21(DE3)
Homo sapiens
CELLULAR RETINOIC ACID BINDING PROTEIN TYPE II
1
REA
RETINOIC ACID
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
HSA
300.442
4,049
1DLS
X-RAY DIFFRACTION
1995-01-25
1995-04-20
MTX
35
IC50
nM
1DLS
2
2.3
experimental
10.1074/jbc.270.10.5057
null
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
4,142
1TJJ
X-RAY DIFFRACTION
2004-06-04
2004-12-07
null
null
null
null
1TJJ
22
2
experimental
10.1016/j.jmb.2004.07.063
Escherichia coli BL21(DE3)
Homo sapiens
Ganglioside GM2 activator
1
EPE
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
C1CN(CCN1CCO)CCS(=O)(=O)O
HSA
238.309
4,143
1TJJ
X-RAY DIFFRACTION
2004-06-04
2004-12-07
null
null
null
null
1TJJ
22
2
experimental
10.1016/j.jmb.2004.07.063
Escherichia coli BL21(DE3)
Homo sapiens
Ganglioside GM2 activator
1
PFS
(2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
HSA
523.692
4,144
1TJJ
X-RAY DIFFRACTION
2004-06-04
2004-12-07
null
null
null
null
1TJJ
22
2
experimental
10.1016/j.jmb.2004.07.063
Escherichia coli BL21(DE3)
Homo sapiens
Ganglioside GM2 activator
1
LPE
1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O
HSA
510.717
4,146
1TJJ
X-RAY DIFFRACTION
2004-06-04
2004-12-07
null
null
null
null
1TJJ
22
2
experimental
10.1016/j.jmb.2004.07.063
Escherichia coli BL21(DE3)
Homo sapiens
Ganglioside GM2 activator
1
DAO
LAURIC ACID
CCCCCCCCCCCC(=O)O
HSA
200.322
4,147
2E9L
X-RAY DIFFRACTION
2007-01-25
2007-09-11
null
null
null
null
2E9L
7
1.6
experimental
10.1074/jbc.M700832200
Escherichia coli
Homo sapiens
Cytosolic beta-glucosidase
1
BGC
beta-D-glucopyranose
C(C1C(C(C(C(O1)O)O)O)O)O
HSA
180.156
4,148
2E9L
X-RAY DIFFRACTION
2007-01-25
2007-09-11
null
null
null
null
2E9L
7
1.6
experimental
10.1074/jbc.M700832200
Escherichia coli
Homo sapiens
Cytosolic beta-glucosidase
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
4,149
2E9L
X-RAY DIFFRACTION
2007-01-25
2007-09-11
null
null
null
null
2E9L
7
1.6
experimental
10.1074/jbc.M700832200
Escherichia coli
Homo sapiens
Cytosolic beta-glucosidase
1
OLA
OLEIC ACID
CCCCCCCCC=CCCCCCCCC(=O)O
HSA
282.468
4,151
2KQE
SOLUTION NMR
2009-11-04
2010-01-19
null
null
null
null
2KQE
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
4,152
2KQE
SOLUTION NMR
2009-11-04
2010-01-19
null
null
null
null
2KQE
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
4,154
2NO6
X-RAY DIFFRACTION
2006-10-25
2007-07-03
null
null
null
null
2NO6
4
1.9
experimental
10.1021/jm0700215
Escherichia coli
Homo sapiens
deoxycytidine kinase
1
ETV
4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE
C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F
HSA
247.251
4,155
2NO6
X-RAY DIFFRACTION
2006-10-25
2007-07-03
null
null
null
null
2NO6
4
1.9
experimental
10.1021/jm0700215
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
4,158
3APV
X-RAY DIFFRACTION
2010-10-21
2011-02-23
null
null
null
null
3APV
3
2.15
experimental
10.1074/jbc.M110.208926
Escherichia coli
Homo sapiens
Alpha-1-acid glycoprotein 2
1
TP0
Amitriptyline
CN(C)CCC=C1c2ccccc2CCc3c1cccc3
HSA
277.411
4,160
3CWK
X-RAY DIFFRACTION
2008-04-22
2008-09-09
REA
200
Kd
nM
3CWK
2
1.6
experimental
10.1107/S0907444908032216
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
4,162
3O22
X-RAY DIFFRACTION
2010-07-22
2010-09-22
null
null
null
null
3O22
4
1.4
experimental
null
Escherichia coli
Homo sapiens
Prostaglandin-H2 D-isomerase
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
4,163
3O22
X-RAY DIFFRACTION
2010-07-22
2010-09-22
null
null
null
null
3O22
4
1.4
experimental
null
Escherichia coli
Homo sapiens
Prostaglandin-H2 D-isomerase
1
OLA
OLEIC ACID
CCCCCCCCC=CCCCCCCCC(=O)O
HSA
282.468
4,164
3WVM
X-RAY DIFFRACTION
2014-05-25
2015-01-28
null
null
null
null
3WVM
3
0.88
experimental
10.1002/anie.201409830
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
STE
STEARIC ACID
CCCCCCCCCCCCCCCCCC(=O)O
HSA
284.484
4,165
3WVM
X-RAY DIFFRACTION
2014-05-25
2015-01-28
null
null
null
null
3WVM
3
0.88
experimental
10.1002/anie.201409830
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
P6G
HEXAETHYLENE GLYCOL
C(COCCOCCOCCOCCOCCO)O
HSA
282.333
4,166
3WXQ
X-RAY DIFFRACTION
2014-08-04
2014-11-05
null
null
null
null
3WXQ
1
1.6
experimental
10.1038/nmeth.3172
Escherichia coli BL21(DE3)
Homo sapiens
Fatty acid-binding protein, heart
1
STE
STEARIC ACID
CCCCCCCCCCCCCCCCCC(=O)O
HSA
284.484
4,167
4FGL
X-RAY DIFFRACTION
2012-06-04
2013-03-13
null
null
null
null
4FGL
13
1.2
experimental
null
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
4,168
4FGL
X-RAY DIFFRACTION
2012-06-04
2013-03-13
null
null
null
null
4FGL
13
1.2
experimental
null
Escherichia coli BL21(DE3)
Homo sapiens
Ribosyldihydronicotinamide dehydrogenase [quinone]
1
CLQ
N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE
CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
HSA
319.88
4,171
4H2G
X-RAY DIFFRACTION
2012-09-12
2012-11-28
null
null
null
null
4H2G
5
1.55
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
4,174
4J7X
X-RAY DIFFRACTION
2013-02-14
2014-02-19
null
null
null
null
4J7X
26
2.6
experimental
null
Escherichia coli
Homo sapiens
Sepiapterin reductase
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
4,176
4J7X
X-RAY DIFFRACTION
2013-02-14
2014-02-19
null
null
null
null
4J7X
26
2.6
experimental
null
Escherichia coli
Homo sapiens
Sepiapterin reductase
1
SAS
2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID
c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O
HSA
398.4
4,179
5B27
X-RAY DIFFRACTION
2016-01-12
2017-01-18
null
null
null
null
5B27
2
1.02
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
4,180
5B27
X-RAY DIFFRACTION
2016-01-12
2017-01-18
null
null
null
null
5B27
2
1.02
experimental
null
Escherichia coli
Homo sapiens
Fatty acid-binding protein, heart
1
PG4
TETRAETHYLENE GLYCOL
C(COCCOCCOCCO)O
HSA
194.227
4,186
6HXS
X-RAY DIFFRACTION
2018-10-18
2019-10-30
null
null
null
null
6HXS
6
2.05
experimental
null
Escherichia coli
Homo sapiens
Mono [ADP-ribose] polymerase PARP16
1
CNA
CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
c1cc(c[n+](c1)C2CC(C(C2O)O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O)N
HSA
662.466
4,187
6HXS
X-RAY DIFFRACTION
2018-10-18
2019-10-30
null
null
null
null
6HXS
6
2.05
experimental
null
Escherichia coli
Homo sapiens
Mono [ADP-ribose] polymerase PARP16
1
ADN
ADENOSINE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
HSA
267.245
4,196
8Q2Z
X-RAY DIFFRACTION
2023-08-03
2024-08-14
null
null
null
null
8Q2Z
11
1.88
experimental
10.1016/j.str.2024.08.001
synthetic construct
unidentified
GNLLSKFR
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
4,201
8Q3S
X-RAY DIFFRACTION
2023-08-04
2024-08-14
null
null
null
null
8Q3S
10
1.78
experimental
10.1016/j.str.2024.08.001
synthetic construct
unidentified
GLY-ASN-CYS-PHE-SER-LYS-ALA-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
4,208
9MDH
X-RAY DIFFRACTION
2024-12-05
2025-12-10
null
null
null
null
9MDH
35
2.3
experimental
null
Escherichia coli BL21(DE3)
Homo sapiens
Prostaglandin reductase 1
1
IMN
INDOMETHACIN
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O
HSA
357.793
4,209
9MDH
X-RAY DIFFRACTION
2024-12-05
2025-12-10
null
null
null
null
9MDH
35
2.3
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
4,210
9MDH
X-RAY DIFFRACTION
2024-12-05
2025-12-10
null
null
null
null
9MDH
35
2.3
experimental
null
Escherichia coli BL21(DE3)
Homo sapiens
Prostaglandin reductase 1
1
PG4
TETRAETHYLENE GLYCOL
C(COCCOCCOCCO)O
HSA
194.227
4,227
4LNX
X-RAY DIFFRACTION
2013-07-12
2014-03-19
T3
0.33
Ki
nM
4LNX
2
2.05
experimental
10.1210/me.2013-1359
Escherichia coli
Homo sapiens
Thyroid hormone receptor alpha
1
T44
3,5,3',5'-TETRAIODO-L-THYRONINE
c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(C(=O)O)N
HSA
776.872
4,249
5GLI
X-RAY DIFFRACTION
2016-07-11
2016-09-07
null
null
null
null
5GLI
8
2.5
experimental
10.1038/nature19319
Spodoptera frugiperda
Homo sapiens
Endothelin Receptor Subtype-B
1
OLC
(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O
HSA
356.547
4,250
5GLI
X-RAY DIFFRACTION
2016-07-11
2016-09-07
null
null
null
null
5GLI
8
2.5
experimental
10.1038/nature19319
Spodoptera frugiperda
Homo sapiens
Endothelin Receptor Subtype-B
1
OLA
OLEIC ACID
CCCCCCCCC=CCCCCCCCC(=O)O
HSA
282.468
4,251
8XVJ
ELECTRON MICROSCOPY
2024-01-15
2024-08-28
null
null
null
null
8XVJ
1
3.26
experimental
10.1038/s41421-024-00705-9
Spodoptera frugiperda
Acetivibrio thermocellus ATCC 27405, Homo sapiens, Escherichia coli
Endoglucanase H,Endothelin-1 receptor,Soluble cytochrome b562
4
A1D5I
Macitentan
CCCNS(=O)(=O)Nc1c(c(ncn1)OCCOc2ncc(cn2)Br)c3ccc(cc3)Br
HSA
588.282
4,263
1PQ2
X-RAY DIFFRACTION
2003-06-17
2004-01-13
null
null
null
null
1PQ2
5
2.7
experimental
10.1074/jbc.M312516200
Escherichia coli
Homo sapiens
Cytochrome P450 2C8
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
4,264
1PQ2
X-RAY DIFFRACTION
2003-06-17
2004-01-13
null
null
null
null
1PQ2
5
2.7
experimental
10.1074/jbc.M312516200
Escherichia coli
Homo sapiens
Cytochrome P450 2C8
1
HEM
PROTOPORPHYRIN IX CONTAINING FE
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
HSA
616.499
4,266
2NNJ
X-RAY DIFFRACTION
2006-10-24
2007-10-23
null
null
null
null
2NNJ
6
2.28
experimental
10.1074/jbc.M802180200
Escherichia coli
Homo sapiens
Cytochrome P450 2C8
1
HEM
PROTOPORPHYRIN IX CONTAINING FE
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
HSA
616.499
4,267
2NNJ
X-RAY DIFFRACTION
2006-10-24
2007-10-23
null
null
null
null
2NNJ
6
2.28
experimental
10.1074/jbc.M802180200
Escherichia coli
Homo sapiens
Cytochrome P450 2C8
1
225
FELODIPINE
CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
HSA
384.259
4,268
2NNJ
X-RAY DIFFRACTION
2006-10-24
2007-10-23
null
null
null
null
2NNJ
6
2.28
experimental
10.1074/jbc.M802180200
Escherichia coli
Homo sapiens
Cytochrome P450 2C8
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
4,269
2OAX
X-RAY DIFFRACTION
2006-12-18
2007-08-14
SNL
11
IC50
nM
2OAX
6
2.29
experimental
10.1124/mol.107.036459
Escherichia coli
Homo sapiens
Mineralocorticoid receptor
1
SNL
SPIRONOLACTONE
CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C
HSA
416.583
4,285
4TKH
X-RAY DIFFRACTION
2014-05-26
2015-01-28
null
null
null
null
4TKH
2
0.93
experimental
10.1002/anie.201409830
Escherichia coli BL21(DE3)
Homo sapiens
Fatty acid-binding protein, heart
1
P6G
HEXAETHYLENE GLYCOL
C(COCCOCCOCCOCCOCCO)O
HSA
282.333
4,286
4TKH
X-RAY DIFFRACTION
2014-05-26
2015-01-28
null
null
null
null
4TKH
2
0.93
experimental
10.1002/anie.201409830
Escherichia coli BL21(DE3)
Homo sapiens
Fatty acid-binding protein, heart
1
MYR
MYRISTIC ACID
CCCCCCCCCCCCCC(=O)O
HSA
228.376
4,287
5AAB
X-RAY DIFFRACTION
2015-07-23
2016-06-08
VGH
220
IC50
nM
5AAB
1
2.2
experimental
10.1056/NEJMOA1508887
Spodoptera frugiperda
Homo sapiens
ALK TYROSINE KINASE RECEPTOR
1
VGH
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
HSA
450.345
4,378
5W7C
X-RAY DIFFRACTION
2017-06-19
2018-01-03
null
null
null
null
5W7C
18
2.23
experimental
10.1073/pnas.1719834115
Spodoptera frugiperda
Homo sapiens
Acyloxyacyl hydrolase
2
NAG
2-acetamido-2-deoxy-beta-D-glucopyranose
CC(=O)NC1C(C(C(OC1O)CO)O)O
HSA
221.209
4,382
5X66
X-RAY DIFFRACTION
2017-02-21
2017-06-28
MTX
3,600
IC50
nM
5X66
12
1.99
experimental
10.1074/jbc.M117.787267
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
4,388
5Y80
X-RAY DIFFRACTION
2017-08-18
2018-08-29
IRE
7
Kd
nM
5Y80
2
2.5
experimental
10.1002/open.201800177
Escherichia coli
Lama glama
NANOBODY
2
IRE
Gefitinib
COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
HSA
446.91
4,391
6BRX
X-RAY DIFFRACTION
2017-12-01
2018-08-22
null
null
null
null
6BRX
11
2.8
experimental
10.1016/j.jmb.2018.04.023
null
synthetic construct
DNA (5'-D(*TP*AP*TP*GP*GP*TP*GP*TP*AP*TP*GP*TP*A)-3')
3
CPT
Cisplatin
[NH3][Pt]([NH3])(Cl)Cl
HSA
300.046
4,395
6BS1
X-RAY DIFFRACTION
2017-12-01
2018-08-22
null
null
null
null
6BS1
19
3.15
experimental
10.1016/j.jmb.2018.04.023
null
synthetic construct
DNA (5'-D(*TP*AP*CP*TP*GP*GP*TP*AP*TP*GP*TP*AP*T)-3')
3
CPT
Cisplatin
[NH3][Pt]([NH3])(Cl)Cl
HSA
300.046
4,399
7FZQ
X-RAY DIFFRACTION
2023-04-27
2023-06-14
null
null
null
null
7FZQ
3
1.597
experimental
10.1107/S2059798325006096
Escherichia coli BL21(DE3)
Homo sapiens
Fatty acid-binding protein, heart
1
MYR
MYRISTIC ACID
CCCCCCCCCCCCCC(=O)O
HSA
228.376
4,401
7VSI
ELECTRON MICROSCOPY
2021-10-26
2021-12-15
7R3
3.1
IC50
nM
7VSI
3
2.95
experimental
10.1038/s41586-021-04212-9
Homo sapiens
Homo sapiens
PDZK1-interacting protein 1
2
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
4,403
8PKN
ELECTRON MICROSCOPY
2023-06-27
2025-01-15
null
null
null
null
8PKN
1
2.26
experimental
10.1107/S2053230X25001098
Escherichia coli
Homo sapiens
3-hydroxy-3-methylglutaryl-coenzyme A reductase
1
117
7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID
CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4
HSA
558.65
4,404
8WM0
X-RAY DIFFRACTION
2023-10-01
2024-03-27
null
null
null
null
8WM0
1
2.8
experimental
10.1021/jacs.3c12037
null
synthetic construct
THIOPEPTIDE wTP3
2
ADN
ADENOSINE
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
HSA
267.245
4,406
9LJG
ELECTRON MICROSCOPY
2025-01-15
2025-12-03
null
null
null
null
9LJG
28
2.64
experimental
10.1038/s41586-025-09934-8
Homo sapiens
Homo sapiens
Organic solute transporter subunit beta
2
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
4,412
2C0J
X-RAY DIFFRACTION
2005-09-03
2006-02-07
null
null
null
null
2C0J
1
2.2
experimental
10.1111/J.1600-0854.2005.00352.X
Escherichia coli
Homo sapiens
R32611_2
2
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
4,414
3S3G
X-RAY DIFFRACTION
2011-05-18
2012-04-04
TLT
2,390
IC50
nM
3S3G
2
1.8
experimental
10.1016/j.febslet.2011.11.023
Escherichia coli
Homo sapiens
Aldose reductase
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
4,415
3S3G
X-RAY DIFFRACTION
2011-05-18
2012-04-04
TLT
2,390
IC50
nM
3S3G
2
1.8
experimental
10.1016/j.febslet.2011.11.023
Escherichia coli
Homo sapiens
Aldose reductase
1
TLT
Tolmetin
Cc1ccc(cc1)C(=O)c2ccc(n2C)CC(=O)O
HSA
257.289
4,416
4AL0
X-RAY DIFFRACTION
2012-02-29
2013-02-06
null
null
null
null
4AL0
6
1.16
experimental
10.1073/PNAS.1218504110
Spodoptera frugiperda
Homo sapiens
PROSTAGLANDIN E SYNTHASE
1
BOG
octyl beta-D-glucopyranoside
CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
HSA
292.372
4,417
4AL0
X-RAY DIFFRACTION
2012-02-29
2013-02-06
null
null
null
null
4AL0
6
1.16
experimental
10.1073/PNAS.1218504110
Spodoptera frugiperda
Homo sapiens
PROSTAGLANDIN E SYNTHASE
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43
4,418
4AL0
X-RAY DIFFRACTION
2012-02-29
2013-02-06
null
null
null
null
4AL0
6
1.16
experimental
10.1073/PNAS.1218504110
Spodoptera frugiperda
Homo sapiens
PROSTAGLANDIN E SYNTHASE
1
GSH
Glutathione
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
HSA
307.328
4,419
4AL1
X-RAY DIFFRACTION
2012-02-29
2013-02-06
null
null
null
null
4AL1
5
1.95
experimental
10.1073/PNAS.1218504110
Spodoptera frugiperda
Homo sapiens
PROSTAGLANDIN E SYNTHASE
1
BOG
octyl beta-D-glucopyranoside
CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
HSA
292.372
4,420
4AL1
X-RAY DIFFRACTION
2012-02-29
2013-02-06
null
null
null
null
4AL1
5
1.95
experimental
10.1073/PNAS.1218504110
Spodoptera frugiperda
Homo sapiens
PROSTAGLANDIN E SYNTHASE
1
PLM
PALMITIC ACID
CCCCCCCCCCCCCCCC(=O)O
HSA
256.43