PDB Entry (6sp6)
PDB ID: 6sp6 Resolution: 1.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31765155 DOI: 10.1021/acs.jmedchem.9b01518
Protein
Protein Name: Lon protease
Uniprot ID/ACC: A0A223A5J4 (A0A223A5J4_ECOLX) Organism: Escherichia coli
Gene Symbol: blactxm15 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   Taniborbactam
Canonical SMILES:   NCCN[C@@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O)CC1
Standard InChI:   InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14+,16-/m0/s1
HET Code:   KJK PubChem:   76902493
DrugBank:   - ChEMBL:   CHEMBL4594290
Molecular Formula:   C19H28BN3O5 Mol. Weight:   389.2122 logP:   0.3214
HBD:   5 HBA:   6
#Rotatable Bonds:   7 TPSA:   133.91
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 70 A 9.94 - Boronic Acid
Binding Affinity
-