PDB Entry (3f98)
PDB ID: 3f98 Resolution: 1.7 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19394314 DOI: 10.1016/j.bcp.2009.04.018
Protein
Protein Name: Platelet-activating factor acetylhydrolase
Uniprot ID/ACC: Q13093 (PAFA_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: PLA2G7 Gene ID: 7941
Protein Class: HYDROLASE
Ligand
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 273 A 14.62 - Phosphoramidocyanidate
Binding Affinity
-