PDB Entry (5ll7) |
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PDB ID: 5ll7 | Resolution: 1.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 29356380 | DOI: 10.1002/cmdc.201700788 | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: A0A0H4IUK8 (A0A0H4IUK8_ECOLX) | Organism: Escherichia coli |
Gene Symbol: blaKPC18 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid | ||
Canonical SMILES: OB(O)c1ccccc1\C=C\C(O)=O | ||
Standard InChI: InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+ | ||
HET Code: 6YV | PubChem: 6158001 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C9H9BO4 | Mol. Weight: 192.05939 | logP: -0.5358 |
HBD: 3 | HBA: 3 | |
#Rotatable Bonds: 3 | TPSA: 77.76 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 70 | A | 12.5 | - | Boronic Acid |
Binding Affinity |
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