PDB Entry (5eec) |
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PDB ID: 5eec | Resolution: 1.87 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26729491 | DOI: 10.1128/AAC.02643-15 | |
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: S02030 | ||
Canonical SMILES: O=C([O-])c1nnn(c1)C[C@@H](B(O)O)NC(=O)Cc2cccs2 | ||
Standard InChI: InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/p-1/t9-/m0/s1 | ||
HET Code: ZXM | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C11H12BN4O5S- | Mol. Weight: 323.06268 | logP: -2.5574 |
HBD: 3 | HBA: 9 | |
#Rotatable Bonds: 7 | TPSA: 140.4 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 70 | A | 11.12 | - | Boronic Acid |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 80 nM |