Structure of PDB 3nuv Chain B Binding Site BS01

Receptor Information
>3nuv Chain B (length=124) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVENPVGSEPRSGTAAI
REFYANSLKLPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPINHF
RFNGAGKVVSMRALFGEKNIHAGA
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 chain3nuv Chain B Residue 126 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nuv Crystal Structure of Ketosteroid Isomerase D38ND99N from Pseudomonas testosteroni (tKSI) with 4-Androstene-3,17-dione Bound
Resolution1.76 Å
Binding residue
(original residue number in PDB)		Y14 S58 F82 P97 N99
Binding residue
(residue number reindexed from 1)		Y13 S57 F81 P96 N98
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y14 N38 A96 N99
Catalytic site (residue number reindexed from 1) Y13 N37 A95 N98
Enzyme Commision number 5.3.3.1: steroid Delta-isomerase.
Gene Ontology
Molecular Function
GO:0004769 steroid delta-isomerase activity
GO:0016853 isomerase activity
Biological Process
GO:0008202 steroid metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3nuv, PDBe:3nuv, PDBj:3nuv
PDBsum3nuv
PubMed
UniProtP00947|SDIS_COMTE Steroid Delta-isomerase (Gene Name=ksi)

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