PDB Entry (6j2k) |
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PDB ID: 6j2k | Resolution: 1.44 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31709791 | DOI: 10.1021/acsinfecdis.9b00345 | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: C8CP57 (C8CP57_ECOLX) | Organism: Escherichia coli |
Gene Symbol: blaCTXM64 | Gene ID: - |
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: ISS | 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 | 9.96 | - | Beta-Lactam |
Binding Affinity |
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- |