PDB Entry (2wif)
PDB ID: 2wif Resolution: 2.25 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19368529 DOI: 10.1042/BJ20090091
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:   TA1
Canonical SMILES:   CCO[P@@](=O)(C#N)N(CC)CC
Standard InChI:   InChI=1S/C7H15N2O2P/c1-4-9(5-2)12(10,7-8)11-6-3/h4-6H2,1-3H3/t12-/m0/s1
HET Code:   TN6 PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C7H15N2O2P Mol. Weight:   190.08711 logP:   2.03888
HBD:   0 HBA:   3
#Rotatable Bonds:   5 TPSA:   53.33
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Phosphorylation SER 198 A 10.97 - Phosphoramidocyanidate
Binding Affinity
-