6AQQ

Crystal structure of Staphylococcus aureus biotin protein ligase in complex with inhibitor

Summary for 6AQQ

Entry DOI	10.2210/pdb6aqq/pdb
Descriptor	Bifunctional ligase/repressor BirA, (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one (3 entities in total)
Functional Keywords	antibiotic, inhibitor, ligase
Biological source	Staphylococcus aureus
Total number of polymer chains	1
Total formula weight	38404.33
Authors	Cini, D.A.,Wilce, M.C.J. (deposition date: 2017-08-21, release date: 2018-02-07, Last modification date: 2024-03-13)
Primary citation	Paparella, A.S.,Lee, K.J.,Hayes, A.J.,Feng, J.,Feng, Z.,Cini, D.,Deshmukh, S.,Booker, G.W.,Wilce, M.C.J.,Polyak, S.W.,Abell, A.D. Halogenation of Biotin Protein Ligase Inhibitors Improves Whole Cell Activity against Staphylococcus aureus. ACS Infect Dis, 4:175-184, 2018 Cited by PubMed Abstract: We report the synthesis and evaluation of 5-halogenated-1,2,3-triazoles as inhibitors of biotin protein ligase from Staphylococcus aureus. The halogenated compounds exhibit significantly improved antibacterial activity over their nonhalogenated counterparts. Importantly, the 5-fluoro-1,2,3-triazole compound 4c displays antibacterial activity against S. aureus ATCC49775 with a minimum inhibitory concentration (MIC) of 8 μg/mL. PubMed: 29131575 DOI: 10.1021/acsinfecdis.7b00134 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.71 Å)

Structure validation