Structure of PDB 3ov4 Chain A Binding Site BS01

Receptor Information
>3ov4 Chain A (length=120) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDEPRSGTAAIREF
YANSLKLPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFN
GAGKVVSMRALFGEKNIHAG
Ligand information
Ligand IDEQU
InChIInChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKeyPDRGHUMCVRDZLQ-WMZOPIPTSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C
CACTVS 3.341C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O
OpenEye OEToolkits 1.5.0C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O
CACTVS 3.341C[C]12CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O
FormulaC18 H18 O2
NameEQUILENIN
ChEMBLCHEMBL225546
DrugBankDB03515
ZINCZINC000000393154
PDB chain3ov4 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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PDB3ov4 Crystal Structure of Ketosteroid Isomerase P39GV40GS42G from Pseudomonas Testosteroni (tKSI)
Resolution1.83 Å
Binding residue
(original residue number in PDB)		Y14 L18 V84 F86 V95 F116
Binding residue
(residue number reindexed from 1)		Y14 L18 V80 F82 V91 F112
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y14 D38 A96 D99
Catalytic site (residue number reindexed from 1) Y14 D38 A92 D95
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3ov4, PDBe:3ov4, PDBj:3ov4
PDBsum3ov4
PubMed
UniProtP00947|SDIS_COMTE Steroid Delta-isomerase (Gene Name=ksi)

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