PDB Entry (6g23) |
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PDB ID: 6g23 | Resolution: 1.38 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
Protein |
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Protein Name: Parathion hydrolase | |
Uniprot ID/ACC: P0A434 (OPD_BREDI) | Organism: Brevundimonas diminuta (Pseudomonas diminuta) |
Gene Symbol: opd | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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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 |
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