PDB Entry (2c0q)
PDB ID: 2c0q Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16388582 DOI: 10.1021/BI051286T
Protein
Protein Name: Acetylcholinesterase
Uniprot ID/ACC: P21836 (ACES_MOUSE) Organism: Mus musculus (Mouse)
Gene Symbol: Ache Gene ID: 11423
Protein Class: HYDROLASE
Ligand
Ligand Name:   Tabun
Canonical SMILES:   CCO[P@@](=O)(C#N)N(C)C
Standard InChI:   InChI=1S/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3/t10-/m0/s1
HET Code:   NTJ PubChem:   12443193
DrugBank:   - ChEMBL:   CHEMBL1097650
Molecular Formula:   C5H11N2O2P Mol. Weight:   162.05582 logP:   1.25868
HBD:   0 HBA:   3
#Rotatable Bonds:   3 TPSA:   53.33
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Phosphorylation SER 203 A 16.88 - Phosphoramidocyanidate
Binding Affinity
-