PDB Entry (1blc) |
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PDB ID: 1blc | Resolution: 2.2 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 1569569 | DOI: 10.1016/0022-2836(92)90472-V | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: P00807 (BLAC_STAAU) | Organism: Staphylococcus aureus |
Gene Symbol: blaZ | Gene ID: 29754060 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: CLAVULANATE | ||
Canonical SMILES: OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O | ||
Standard InChI: InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1 | ||
HET Code: TEM | PubChem: 5280980 | |
DrugBank: DB00766 | ChEMBL: CHEMBL777 | |
Molecular Formula: C8H9NO5 | Mol. Weight: 199.04807 | logP: -1.0956 |
HBD: 2 | HBA: 4 | |
#Rotatable Bonds: 2 | TPSA: 87.07 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 70 | A | 14.8 | - | Beta-Lactam |
Binding Affinity |
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