PDB Entry (2wg2) |
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PDB ID: 2wg2 | Resolution: 1.95 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19642642 | DOI: 10.1021/JM900433T | |
Protein |
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Protein Name: Acetylcholinesterase | |
Uniprot ID/ACC: P04058 (ACES_TETCF) | Organism: Tetronarce californica (Pacific electric ray) (Torpedo californica) |
Gene Symbol: ache | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: Soman | ||
Canonical SMILES: CC(C)(C)[C@H](C)O[P@@](F)(=O)C | ||
Standard InChI: InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3/t6-,11-/m0/s1 | ||
HET Code: GD8 | PubChem: 12442896 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C7H16FO2P | Mol. Weight: 182.08719 | logP: 3.23 |
HBD: 0 | HBA: 2 | |
#Rotatable Bonds: 2 | TPSA: 26.3 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Phosphorylation | SER 200 | A | 7.94 | - | Phosphonohalogenate |
Binding Affinity |
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