PDB Entry (1vxr) |
||
| ||
PDB ID: 1vxr | Resolution: 2.2 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: 10.1021/ja992704i | |
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: VX | ||
Canonical SMILES: CCO[P@](C)(=O)SCCN(C(C)C)C(C)C | ||
Standard InChI: InChI=1S/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3/t15-/m0/s1 | ||
HET Code: VX | PubChem: 13476757 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C11H26NO2PS | Mol. Weight: 267.14218 | logP: 3.6978 |
HBD: 0 | HBA: 4 | |
#Rotatable Bonds: 8 | TPSA: 29.54 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Phosphorylation | SER 200 | A | 9.45 | - | Phosphorothioate |
Binding Affinity |
||
- |