Structure of PDB 1ogz Chain A Binding Site BS01

Receptor Information
>1ogz Chain A (length=125) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDAVGSEPRSGTAA
IREFYANSLKLPLAVELTQEVRAVANEAAFAFIVSFEYQGRKTVVAPIDH
FRFNGAGKVVSMRALFGEKNIHAGA
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 chain1ogz Chain A Residue 1126 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ogz The Conserved Cis-Pro39 Residue Plays a Crucial Role in the Proper Positioning of the Catalytic Base Asp38 in Ketosteroid Isomerase from Comamonas Testosteroni.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y14 S58 L63 F86 D99 F116
Binding residue
(residue number reindexed from 1)		Y14 S58 L63 F86 D99 F116
Annotation score1
Binding affinityMOAD: Kd=1.4uM
PDBbind-CN: -logKd/Ki=5.85,Kd=1.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y14 D38 A96 D99
Catalytic site (residue number reindexed from 1) Y14 D38 A96 D99
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:1ogz, PDBe:1ogz, PDBj:1ogz
PDBsum1ogz
PubMed12852789
UniProtP00947|SDIS_COMTE Steroid Delta-isomerase (Gene Name=ksi)

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