Structure of PDB 3fzw Chain A Binding Site BS01

Receptor Information
>3fzw Chain A (length=127) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVENPFGQPPIHGR
EQIAAFYRQGLGGGKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALD
VINVMRFDEHGRIQTMQAYWSEVNLSV
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 chain3fzw Chain A Residue 132 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fzw Hydrogen bond coupling in the ketosteroid isomerase active site.
Resolution1.32 Å
Binding residue
(original residue number in PDB)		Y16 N40 F86 V88 L99 W120
Binding residue
(residue number reindexed from 1)		Y16 N40 F86 V88 L99 W120
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y16 N40 D100 N103
Catalytic site (residue number reindexed from 1) Y16 N40 D100 N103
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
View graph for
Biological Process
External links
PDB RCSB:3fzw, PDBe:3fzw, PDBj:3fzw
PDBsum3fzw
PubMed19469568
UniProtP07445|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)

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