PDB Entry (3rxx) |
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PDB ID: 3rxx | Resolution: 1.62 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 22330909 | DOI: 10.1128/AAC.06099-11 | |
Protein |
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Protein Name: Carbapenem-hydrolyzing beta-lactamase KPC | |
Uniprot ID/ACC: Q9F663 (BLKPC_KLEPN) | Organism: Klebsiella pneumoniae |
Gene Symbol: bla | Gene ID: 56982589 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 3-nitrophenylboronic acid | ||
Canonical SMILES: OB(O)c1cc([N+]([O-])=O)ccc1 | ||
Standard InChI: InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H | ||
HET Code: NPB | PubChem: 1677 | |
DrugBank: DB02797 | ChEMBL: CHEMBL20945 | |
Molecular Formula: C6H6BNO4 | Mol. Weight: 167.03899 | logP: -0.7254 |
HBD: 2 | HBA: 4 | |
#Rotatable Bonds: 2 | TPSA: 83.6 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 70 | A | 13.47 | - | Boronic Acid |
Binding Affinity |
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