PDB Entry (1xlu)
PDB ID: 1xlu Resolution: 2.2 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:   Diisopropyl fluorophosphate
Canonical SMILES:   CC(C)OP(F)(=O)OC(C)C
Standard InChI:   InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
HET Code:   ISP PubChem:   5936
DrugBank:   DB00677 ChEMBL:   CHEMBL1025
Molecular Formula:   C6H14FO3P Mol. Weight:   184.06645 logP:   2.914
HBD:   0 HBA:   3
#Rotatable Bonds:   4 TPSA:   35.53
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Phosphorylation SER 198 A 10.2 - Phosphonohalogenate
Binding Affinity
-