PDB Entry (2c0q) |
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PDB ID: 2c0q | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16388582 | DOI: 10.1021/BI051286T | |
Protein |
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Protein Name: Acetylcholinesterase | |
Uniprot ID/ACC: P21836 (ACES_MOUSE) | Organism: Mus musculus (Mouse) |
Gene Symbol: Ache | Gene ID: 11423 |
Protein Class: HYDROLASE |
Ligand |
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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 |
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