PDB Entry (3hzw) |
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PDB ID: 3hzw | Resolution: 2.28 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 20371382 | DOI: 10.1016/j.jsb.2010.03.019 | |
Protein |
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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 |
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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 |
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