PDB Entry (5t66) |
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PDB ID: 5t66 | Resolution: 1.95 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28115348 | DOI: 10.1128/AAC.02260-16 | |
Protein |
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Protein Name: Beta-lactamase | |
Uniprot ID/ACC: G3G192 (G3G192_KLEPN) | Organism: Klebsiella pneumoniae |
Gene Symbol: blaCTXM15 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: (3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid | ||
Canonical SMILES: OB1Oc2c(C[C@@H]1NC(=O)C1CCCCC1)cccc2C(O)=O | ||
Standard InChI: InChI=1S/C16H20BNO5/c19-15(10-5-2-1-3-6-10)18-13-9-11-7-4-8-12(16(20)21)14(11)23-17(13)22/h4,7-8,10,13,22H,1-3,5-6,9H2,(H,18,19)(H,20,21)/t13-/m0/s1 | ||
HET Code: C6S | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C16H20BNO5 | Mol. Weight: 317.14346 | logP: 1.4045 |
HBD: 3 | HBA: 4 | |
#Rotatable Bonds: 3 | TPSA: 95.86 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 73 | A | 8.92 | - | Boronic Acid |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 3.7 nM |