Structure of PDB 3uzy Chain B Binding Site BS02

Receptor Information
>3uzy 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
LERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATW
EAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFT
QPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRY
NKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEA
LNKNVRFVELLMWRDHPEYPFHDEY
Ligand information
Ligand IDBDT
InChIInChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1
InChIKeyNVKAWKQGWWIWPM-MISPCMORSA-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]3CC[C@@H]4O)C
CACTVS 3.341C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.5.0CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
ACDLabs 10.04O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C
FormulaC19 H30 O2
Name5-beta-DIHYDROTESTOSTERONE;
(5beta,8alpha,17beta)-17-hydroxyandrostan-3-one
ChEMBLCHEMBL373357
DrugBankDB07447
ZINCZINC000003814418
PDB chain3uzy Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uzy Conversion of Human Steroid 5beta-Reductase (AKR1D1) into 3β-Hydroxysteroid Dehydrogenase by Single Point Mutation E120H: EXAMPLE OF PERFECT ENZYME ENGINEERING.
Resolution1.832 Å
Binding residue
(original residue number in PDB)		Y26 W230 M313
Binding residue
(residue number reindexed from 1)		Y25 W229 M312
Annotation score5
Binding affinityMOAD: Ki=47.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D53 Y58 K87 H120
Catalytic site (residue number reindexed from 1) D52 Y57 K86 H119
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:3uzy, PDBe:3uzy, PDBj:3uzy
PDBsum3uzy
PubMed22437839
UniProtP51857|AK1D1_HUMAN Aldo-keto reductase family 1 member D1 (Gene Name=AKR1D1)

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