Structure of PDB 3nbr Chain A Binding Site BS01

Receptor Information
>3nbr Chain A (length=124) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVENGVGSEPRSGTAAI
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 chain3nbr Chain A Residue 129 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nbr Crystal Structure of Ketosteroid Isomerase D38NP39GD99N from Pseudomonas Testosteroni (tKSI) with 4-Androstene-3,17-dione Bound
Resolution1.73 Å
Binding residue
(original residue number in PDB)		Y14 N38 F86 F116
Binding residue
(residue number reindexed from 1)		Y13 N37 F85 F115
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:3nbr, PDBe:3nbr, PDBj:3nbr
PDBsum3nbr
PubMed
UniProtP00947|SDIS_COMTE Steroid Delta-isomerase (Gene Name=ksi)

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