Structure of PDB 6uae Chain C Binding Site BS02

Receptor Information
>6uae Chain C (length=125) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVYETSQDRTYTGTAAI
REFYANSLKLPLAVELTQEVRANRNEAAFAFTVSFEYQGRKTVVAPIDHF
RFNGAGKVVSMRALFGEKNIHAGAG
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 chain6uae Chain C Residue 207 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6uae Ketosteroid isomerase (C. testosteroni) with truncated & designed loop for precise positioning of a catalytic E38
Resolution1.93 Å
Binding residue
(original residue number in PDB)		Y14 S58 F82 F86 D99 M112
Binding residue
(residue number reindexed from 1)		Y13 S57 F81 F85 D98 M111
Annotation score1
Enzymatic activity
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:6uae, PDBe:6uae, PDBj:6uae
PDBsum6uae
PubMed
UniProtP00947|SDIS_COMTE Steroid Delta-isomerase (Gene Name=ksi)

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