Structure of PDB 1qyx Chain A Binding Site BS01

Receptor Information
>1qyx Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAAR
ALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLE
ALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLP
FNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTSPEEVLDRTD
IHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTER
FLPLLRMRLDDPSGSNYVTAMHREVFG
Ligand information
Ligand IDASD
InChIInChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKeyAEMFNILZOJDQLW-QAGGRKNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C
OpenEye OEToolkits 1.7.0C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
ACDLabs 12.01O=C3CCC4C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
CACTVS 3.370C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CCC2=O
CACTVS 3.370C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
FormulaC19 H26 O2
Name4-ANDROSTENE-3-17-DIONE
ChEMBLCHEMBL274826
DrugBankDB01536
ZINCZINC000004428526
PDB chain1qyx Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qyx Cofactor hydrogen bonding onto the protein main chain is conserved in the short chain dehydrogenase/reductase family and contributes to nicotinamide orientation.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		V143 P187 H221 S222 F259 E282
Binding residue
(residue number reindexed from 1)		V143 P187 H213 S214 F251 E274
Annotation score5
Enzymatic activity
Enzyme Commision number 1.1.1.51: 3(or 17)beta-hydroxysteroid dehydrogenase.
1.1.1.62: 17beta-estradiol 17-dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004303 estradiol 17-beta-dehydrogenase [NAD(P)+] activity
GO:0005496 steroid binding
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0030283 testosterone dehydrogenase [NAD(P)+] activity
GO:0036094 small molecule binding
GO:0042803 protein homodimerization activity
GO:0047035 testosterone dehydrogenase (NAD+) activity
GO:0047045 testosterone 17-beta-dehydrogenase (NADP+) activity
GO:0050661 NADP binding
GO:0070401 NADP+ binding
GO:0072582 17-beta-hydroxysteroid dehydrogenase (NADP+) activity
GO:1903924 estradiol binding
Biological Process
GO:0006629 lipid metabolic process
GO:0006694 steroid biosynthetic process
GO:0006703 estrogen biosynthetic process
GO:0007040 lysosome organization
GO:0007519 skeletal muscle tissue development
GO:0008210 estrogen metabolic process
GO:0010467 gene expression
GO:0060348 bone development
GO:0060612 adipose tissue development
GO:0061370 testosterone biosynthetic process
GO:0071248 cellular response to metal ion
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1qyx, PDBe:1qyx, PDBj:1qyx
PDBsum1qyx
PubMed14966133
UniProtP14061|DHB1_HUMAN 17-beta-hydroxysteroid dehydrogenase type 1 (Gene Name=HSD17B1)

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