Structure of PDB 1afs Chain B Binding Site BS02

Receptor Information
>1afs Chain B (length=319) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFD
SAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLE
KTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEA
MEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQS
KMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQ
TPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLN
RNFRYNNAKYFDDHPNHPF
Ligand information
Ligand IDTES
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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyMUMGGOZAMZWBJJ-DYKIIFRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O
ACDLabs 10.04O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4
FormulaC19 H28 O2
NameTESTOSTERONE
ChEMBLCHEMBL386630
DrugBankDB00624
ZINCZINC000118912393
PDB chain1afs Chain B Residue 325 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1afs Steroid recognition and regulation of hormone action: crystal structure of testosterone and NADP+ bound to 3 alpha-hydroxysteroid/dihydrodiol dehydrogenase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y55 H117 W227 Y310
Binding residue
(residue number reindexed from 1)		Y55 H117 W227 Y310
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1) D50 Y55 K84 H117
Enzyme Commision number 1.1.1.50: 3alpha-hydroxysteroid 3-dehydrogenase (Si-specific).
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0016229 steroid dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0032052 bile acid binding
GO:0047023 androsterone dehydrogenase activity
GO:0047042 androsterone dehydrogenase (B-specific) activity
GO:0047086 ketosteroid monooxygenase activity
Biological Process
GO:0006693 prostaglandin metabolic process
GO:0008202 steroid metabolic process
GO:0021766 hippocampus development
GO:0042448 progesterone metabolic process
GO:0044597 daunorubicin metabolic process
GO:0044598 doxorubicin metabolic process
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:1afs, PDBe:1afs, PDBj:1afs
PDBsum1afs
PubMed9261071
UniProtP23457|DIDH_RAT 3-alpha-hydroxysteroid dehydrogenase (Gene Name=Akr1c9)

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