PDB Entry (4e6x)
PDB ID: 4e6x Resolution: 2.24 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: A0A0H2V8D3 (A0A0H2V8D3_ECOL6) Organism: Escherichia coli O6:H1 (strain CFT073 / ATCC 700928 / UPEC)
Gene Symbol: c2452 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   (chloromethylsulfonylamino)methylboronic acid
Canonical SMILES:   OB(O)CNS(=O)(=O)CCl
Standard InChI:   InChI=1S/C2H7BClNO4S/c4-2-10(8,9)5-1-3(6)7/h5-7H,1-2H2
HET Code:   0NG PubChem:   71549315
DrugBank:   - ChEMBL:   -
Molecular Formula:   C2H7BClNO4S Mol. Weight:   186.98773 logP:   -1.8859
HBD:   3 HBA:   4
#Rotatable Bonds:   4 TPSA:   86.63
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 95 B 15.23 - Boronic Acid
Binding Affinity
-