Structure of PDB 3owu Chain D Binding Site BS01

Receptor Information
>3owu Chain D (length=129) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVENPFGQPPIHGRE
QIAAFYRQGLGGGKVRASLTGPVRASHNGSGAMPCRVEMVWNGQPSALDV
IDVMRFDEHGRIQTMQAYWSEVNLSVREP
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 chain3owu Chain D Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3owu Quantitative, directional measurement of electric field heterogeneity in the active site of ketosteroid isomerase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y16 N40 M90 D103 W120
Binding residue
(residue number reindexed from 1)		Y15 N39 M89 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
View graph for
Biological Process
External links
PDB RCSB:3owu, PDBe:3owu, PDBj:3owu
PDBsum3owu
PubMed22308339
UniProtP07445|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)

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