PDB Entry (3hzw)
PDB ID: 3hzw Resolution: 2.28 Å Exp. Method: X-RAY DIFFRACTION
PMID: 20371382 DOI: 10.1016/j.jsb.2010.03.019
Protein
Protein Name: Basic phospholipase A2 homolog bothropstoxin-1
Uniprot ID/ACC: Q90249 (PA2B1_BOTJR) Organism: Bothrops jararacussu (Jararacussu)
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   p-bromophenacyl bromide
Canonical SMILES:   Brc1ccc(cc1)C(=O)CBr
Standard InChI:   InChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
HET Code:   PBP PubChem:   7454
DrugBank:   - ChEMBL:   CHEMBL142826
Molecular Formula:   C8H6Br2O Mol. Weight:   275.87854 logP:   3.0267
HBD:   0 HBA:   1
#Rotatable Bonds:   2 TPSA:   17.07
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aliphatic Subsititution HIS 48 A 16.98 4.65 Halomethyl Carbonyl
Binding Affinity
-