PDB Entry (6o9w)
PDB ID: 6o9w Resolution: 1.95 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32518158 DOI: 10.1074/jbc.RA120.013029
Protein
Protein Name: Regulatory protein BlaR1
Uniprot ID/ACC: P18357 (BLAR_STAAU) Organism: Staphylococcus aureus
Gene Symbol: blaR1 Gene ID: -
Protein Class: SIGNALING PROTEIN
Ligand
Ligand Name:   avibactam
Canonical SMILES:   [C@@H]12CC[C@@H](C(=O)N)N(C1)C(=O)N2OS([O-])(=O)=O
Standard InChI:   InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/p-1/t4-,5+/m1/s1
HET Code:   NXL PubChem:   58319026
DrugBank:   - ChEMBL:   -
Molecular Formula:   C7H10N3O6S- Mol. Weight:   264.02957 logP:   -1.8679
HBD:   1 HBA:   6
#Rotatable Bonds:   3 TPSA:   133.07
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imidazolidinone Opening SER 389 A 14.73 - Imidazolidinone
Binding Affinity
-