PDB Entry (6ity) |
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PDB ID: 6ity | Resolution: 2.14 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: SULBACTAM | ||
Canonical SMILES: CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O | ||
Standard InChI: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 | ||
HET Code: TSL | PubChem: 130313 | |
DrugBank: DB09324 | ChEMBL: CHEMBL403 | |
Molecular Formula: C8H11NO5S | Mol. Weight: 233.0358 | logP: -0.795 |
HBD: 1 | HBA: 4 | |
#Rotatable Bonds: 1 | TPSA: 91.75 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 70 | A | 8.79 | - | Beta-Lactam |
Binding Affinity |
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