PDB Entry (2wfz)
PDB ID: 2wfz Resolution: 1.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19642642 DOI: 10.1021/JM900433T
Protein
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
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 7.91 - Phosphonohalogenate
Binding Affinity
-