PDB Entry (1xlv)
PDB ID: 1xlv Resolution: 2.25 Å Exp. Method: X-RAY DIFFRACTION
PMID: 15667209 DOI: 10.1021/bi048238d
Protein
Protein Name: Cholinesterase
Uniprot ID/ACC: P06276 (CHLE_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: BCHE Gene ID: 590
Protein Class: HYDROLASE
Ligand
Ligand Name:   Echothiophate
Canonical SMILES:   CCOP(=O)(OCC)SCC[N+](C)(C)C
Standard InChI:   InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1
HET Code:   EFS PubChem:   10548
DrugBank:   DB01057 ChEMBL:   CHEMBL1201341
Molecular Formula:   C9H23NO3PS+ Mol. Weight:   256.11307 logP:   2.6069
HBD:   0 HBA:   4
#Rotatable Bonds:   8 TPSA:   35.53
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Phosphorylation SER 198 A 10.93 - Phosphorothioate
Binding Affinity
-