PDB Entry (6v7h)
PDB ID: 6v7h Resolution: 1.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32778546 DOI: 10.1128/AAC.00398-20
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: Q9L5C7 (Q9L5C7_ECOLX) Organism: Escherichia coli
Gene Symbol: blaCTXM14 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   Vaborbactam
Canonical SMILES:   OB1O[C@H](CC(O)=O)CC[C@@H]1NC(=O)Cc1cccs1
Standard InChI:   InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1
HET Code:   4D6 PubChem:   56649692
DrugBank:   DB12107 ChEMBL:   CHEMBL3317857
Molecular Formula:   C12H16BNO5S Mol. Weight:   297.08423 logP:   0.4488
HBD:   3 HBA:   5
#Rotatable Bonds:   5 TPSA:   95.86
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 70 A 10.51 - Boronic Acid
Binding Affinity
-