PDB Entry (1yly)
PDB ID: 1yly Resolution: 1.25 Å Exp. Method: X-RAY DIFFRACTION
PMID: 15826180 DOI: 10.1021/ja042850a
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:   LP06
Canonical SMILES:   CC(C)(O\N=C(\C(=O)NCB(O)O)c1csc(N)n1)C(O)=O
Standard InChI:   InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6+
HET Code:   CB4 PubChem:   5849540
DrugBank:   DB04035 ChEMBL:   CHEMBL1231661
Molecular Formula:   C10H15BN4O6S Mol. Weight:   330.08054 logP:   -1.5626
HBD:   5 HBA:   9
#Rotatable Bonds:   7 TPSA:   167.36
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 70 A 8.49 - Boronic Acid
Binding Affinity
Database Name Value
PDBBind Ki : 15 nM