Structure of PDB 1q13 Chain A Binding Site BS02

Receptor Information
>1q13 Chain A (length=322) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPKFQRVALSDGHFIPVLGFGTYAPEEVPKSKAMEATKIAIDAGFRHIDS
AYFYKNEKEVGLAIRSKIADGTVKREDIFYTSKLWCTFHRPELVRPSLED
SLKNLQLDYVDLYIIHFPTALKPGVEIIPTDEHGKAIFDTVDICATWEAM
EKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQGK
LLEFCKSKGIVLVAYSALGSHREPEWVDQSAPVLLEDPLIGALAKKHQQT
PALIALRYQLQRGIVVLAKSFTEKRIKENIQVFEFQLPSEDMKVIDSLNR
NFRYVTADFAIGHPNYPFSDEY
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 chain1q13 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1q13 Loop relaxation, a mechanism that explains the reduced specificity of rabbit 20alpha-hydroxysteroid dehydrogenase, a member of the aldo-keto reductase superfamily.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		Y24 F54 Y55 H117 P225
Binding residue
(residue number reindexed from 1)		Y23 F53 Y54 H116 P224
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1) D49 Y54 K83 H116
Enzyme Commision number 1.1.1.149: 20alpha-hydroxysteroid dehydrogenase.
1.1.1.189: prostaglandin-E2 9-reductase.
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0032052 bile acid binding
GO:0047006 17-alpha,20-alpha-dihydroxypregn-4-en-3-one dehydrogenase activity
GO:0047023 androsterone dehydrogenase activity
GO:0047086 ketosteroid monooxygenase activity
GO:0050221 prostaglandin E2 9-reductase activity
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0006693 prostaglandin metabolic process
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:1q13, PDBe:1q13, PDBj:1q13
PDBsum1q13
PubMed15123423
UniProtP80508|PE2R_RABIT Prostaglandin-E(2) 9-reductase (Gene Name=AKR1C5)

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