PDB Entry (1z76) |
||
| ||
PDB ID: 1z76 | Resolution: 1.85 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16301802 | DOI: 10.1107/S0907444905029598 | |
Protein |
|
Protein Name: Acidic phospholipase A2 BthA-1 | |
Uniprot ID/ACC: Q8AXY1 (PA2A_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 | 24.88 | 5.99 | Halomethyl Carbonyl |
Binding Affinity |
||
- |