Structure of PDB 1qyw Chain A Binding Site BS01

Receptor Information
>1qyw Chain A (length=276) 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
FLPLLRMRLDDPSGSNYVTAMHREVF
Ligand information
Ligand ID5SD
InChIInChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
InChIKeyRAJWOBJTTGJROA-WZNAKSSCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
ACDLabs 10.04O=C3CC4CCC2C1C(C(=O)CC1)(CCC2C4(C)CC3)C
CACTVS 3.341C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
OpenEye OEToolkits 1.5.0CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C
CACTVS 3.341C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
FormulaC19 H28 O2
Name5ALPHA-ANDROSTAN-3,17-DIONE
ChEMBLCHEMBL1230438
DrugBankDB01561
ZINCZINC000003881403
PDB chain1qyw 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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PDB1qyw Cofactor hydrogen bonding onto the protein main chain is conserved in the short chain dehydrogenase/reductase family and contributes to nicotinamide orientation.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		V143 L149 H221 S222
Binding residue
(residue number reindexed from 1)		V143 L149 H213 S214
Annotation score2
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:1qyw, PDBe:1qyw, PDBj:1qyw
PDBsum1qyw
PubMed14966133
UniProtP14061|DHB1_HUMAN 17-beta-hydroxysteroid dehydrogenase type 1 (Gene Name=HSD17B1)

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