PDB Entry (5ll7)
PDB ID: 5ll7 Resolution: 1.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 29356380 DOI: 10.1002/cmdc.201700788
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: A0A0H4IUK8 (A0A0H4IUK8_ECOLX) Organism: Escherichia coli
Gene Symbol: blaKPC18 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
Canonical SMILES:   OB(O)c1ccccc1\C=C\C(O)=O
Standard InChI:   InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+
HET Code:   6YV PubChem:   6158001
DrugBank:   - ChEMBL:   -
Molecular Formula:   C9H9BO4 Mol. Weight:   192.05939 logP:   -0.5358
HBD:   3 HBA:   3
#Rotatable Bonds:   3 TPSA:   77.76
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 70 A 12.5 - Boronic Acid
Binding Affinity
-