Structure of PDB 2pzv Chain C Binding Site BS01

Receptor Information
>2pzv Chain C (length=123) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVENPFGQPPIHGRE
QIAAFYRQGLKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALDVIDV
MRFDEHGRIQTMQAYWSEVNLSV
Ligand information
Ligand IDIPH
InChIInChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKeyISWSIDIOOBJBQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		Oc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)O
FormulaC6 H6 O
NamePHENOL
ChEMBLCHEMBL14060
DrugBankDB03255
ZINCZINC000005133329
PDB chain2pzv Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pzv Testing Electrostatic complementarity in Enzyme Catalysis: Hydrogen Bonding in the Ketosteroid Isomerase Oxyanion Hole
Resolution1.25 Å
Binding residue
(original residue number in PDB)		Y16 N40 F86 D103
Binding residue
(residue number reindexed from 1)		Y15 N39 F82 D99
Annotation score1
Binding affinityMOAD: Kd=135uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y16 N40 D100 D103
Catalytic site (residue number reindexed from 1) Y15 N39 D96 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:2pzv, PDBe:2pzv, PDBj:2pzv
PDBsum2pzv
PubMed16602823
UniProtP07445|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)

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