Structure of PDB 3cas Chain B Binding Site BS02

Receptor Information
>3cas Chain B (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRH
IDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPT
LERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATW
EAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFT
QPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRY
NKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEA
LNKNVRFVELLMWRDHPEYPFHDEY
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 chain3cas Chain B Residue 331 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cas Crystal Structures of Human Delta4-3-Ketosteroid 5beta-Reductase (AKR1D1) Reveal the Presence of an Alternative Binding Site Responsible for Substrate Inhibition (dagger) (,) (double dagger).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y26 W89 Y132 N227 W230 V309
Binding residue
(residue number reindexed from 1)		Y25 W88 Y131 N226 W229 V308
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D53 Y58 K87 E120
Catalytic site (residue number reindexed from 1) D52 Y57 K86 E119
Enzyme Commision number 1.3.1.3: Delta(4)-3-oxosteroid 5beta-reductase.
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0005496 steroid binding
GO:0005515 protein binding
GO:0016229 steroid dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0047086 ketosteroid monooxygenase activity
GO:0047787 Delta4-3-oxosteroid 5beta-reductase activity
Biological Process
GO:0006699 bile acid biosynthetic process
GO:0006707 cholesterol catabolic process
GO:0007586 digestion
GO:0008202 steroid metabolic process
GO:0008207 C21-steroid hormone metabolic process
GO:0008209 androgen metabolic process
GO:0016042 lipid catabolic process
GO:0030573 bile acid catabolic 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:3cas, PDBe:3cas, PDBj:3cas
PDBsum3cas
PubMed19075558
UniProtP51857|AK1D1_HUMAN Aldo-keto reductase family 1 member D1 (Gene Name=AKR1D1)

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