PDB Entry (5w13)
PDB ID: 5w13 Resolution: 1.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: 29144725 DOI: 10.1021/acsinfecdis.7b00153
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: Q6DRA1 (Q6DRA1_ACIBA) Organism: Acinetobacter baumannii
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID
Canonical SMILES:   OB(O)[C@@H](NC(=O)Cc1cccs1)c1cccc(c1)C(O)=O
Standard InChI:   InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1
HET Code:   SM2 PubChem:   5289377
DrugBank:   DB08551 ChEMBL:   CHEMBL257468
Molecular Formula:   C14H14BNO5S Mol. Weight:   319.06857 logP:   0.8583
HBD:   4 HBA:   5
#Rotatable Bonds:   6 TPSA:   106.86
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 64 A 17.8 - Boronic Acid
Binding Affinity
Database Name Value
PDBBind Ki : 22 nM