PDB Entry (5t66)
PDB ID: 5t66 Resolution: 1.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28115348 DOI: 10.1128/AAC.02260-16
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: G3G192 (G3G192_KLEPN) Organism: Klebsiella pneumoniae
Gene Symbol: blaCTXM15 Gene ID: -
Protein Class: HYDROLASE
Ligand
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
Database Name Value
PDBBind IC50 : 3.7 nM