PDB Entry (1ny0)
PDB ID: 1ny0 Resolution: 1.75 Å Exp. Method: X-RAY DIFFRACTION
PMID: 12859188 DOI: 10.1021/bi034242y
Protein
Protein Name: Beta-lactamase TEM
Uniprot ID/ACC: P62593 (BLAT_ECOLX) Organism: Escherichia coli
Gene Symbol: bla Gene ID: 58463483
Protein Class: HYDROLASE
Ligand
Ligand Name:   [(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID
Canonical SMILES:   OB(O)CNC(=O)c(c(cc1)OCC)c(c12)cccc2
Standard InChI:   InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
HET Code:   NBF PubChem:   5288987
DrugBank:   DB02841 ChEMBL:   CHEMBL1234635
Molecular Formula:   C14H16BNO4 Mol. Weight:   273.11725 logP:   0.9803
HBD:   3 HBA:   4
#Rotatable Bonds:   5 TPSA:   78.79
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 70 A 9.89 - Boronic Acid
Binding Affinity
Database Name Value
PDBBind Ki : 1400 nM