PDB Entry (6uqs) |
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PDB ID: 6uqs | Resolution: 1.37 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31759850 | DOI: 10.1016/j.bmcl.2019.126795 | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: P24735 (AMPC_PSEAE) | Organism: Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) |
Gene Symbol: ampC | Gene ID: 878149 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: PHENYL BORONIC ACID | ||
Canonical SMILES: OB(O)c1ccccc1 | ||
Standard InChI: InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H | ||
HET Code: QFP | PubChem: 66827 | |
DrugBank: DB01795 | ChEMBL: CHEMBL21485 | |
Molecular Formula: C6H7BO2 | Mol. Weight: 122.05391 | logP: -0.6336 |
HBD: 2 | HBA: 2 | |
#Rotatable Bonds: 1 | TPSA: 40.46 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 90 | A | 15.01 | - | Boronic Acid |
Binding Affinity |
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