PDB Entry (6g23)
PDB ID: 6g23 Resolution: 1.38 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Parathion hydrolase
Uniprot ID/ACC: P0A434 (OPD_BREDI) Organism: Brevundimonas diminuta (Pseudomonas diminuta)
Gene Symbol: opd Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   4‐ethyl‐4‐methylcyclohexan‐1‐one
Canonical SMILES:   CCC1(C)CCC(=O)CC1
Standard InChI:   InChI=1S/C9H16O/c1-3-9(2)6-4-8(10)5-7-9/h3-7H2,1-2H3
HET Code:   E8N PubChem:   19084533
DrugBank:   - ChEMBL:   -
Molecular Formula:   C9H16O Mol. Weight:   140.12012 logP:   2.5458
HBD:   0 HBA:   1
#Rotatable Bonds:   1 TPSA:   17.07
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization THR 345 A 16.93 - Ketone
Hemi(thio)acetalization SER 342 A 45.73 - Ketone
Binding Affinity
-