Structure of PDB 3ows Chain C Binding Site BS01

Receptor Information
>3ows Chain C (length=129) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVENPFGQPPIHGRE
QIAAFYRQGLGGGKVRASLTGPVRASHNGSGAMPFRVEMVWNGQPSALDV
IDVMRFDEHGRIQTCQAYWSEVNLSVREP
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 chain3ows Chain C Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ows Quantitative dissection of hydrogen bond-mediated proton transfer in the ketosteroid isomerase active site.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		Y16 N40 F86 M90 L99 D103 W120
Binding residue
(residue number reindexed from 1)		Y15 N39 F85 M89 L98 D102 W119
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y16 N40 D100 D103
Catalytic site (residue number reindexed from 1) Y15 N39 D99 D102
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:3ows, PDBe:3ows, PDBj:3ows
PDBsum3ows
PubMed23798390
UniProtP07445|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)

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