4glw | pdb_00004glw

DNA ligase A in complex with inhibitor

spinqualitylabelsall models 4glw, resolution 2.00Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4glw is a 2 chain structure with sequence from Streptococcus pneumoniae p1031. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: 0XT, NMN, SO4 Related: 3baa, 4glx Gene: ligA, SPP_1122 (Streptococcus pneumoniae P1031) Activity: DNA ligase (NAD(+)), with EC number 6.5.1.2 Resources: FirstGlance, OCA, RCSB, PDBsum Publication Abstract from PubMed A series of 2-amino-[1,8]-naphthyridine-3-carboxamides (ANCs) with potent inhibition of bacterial NAD(+)-dependent DNA ligases (LigAs) evolved from a 2,4-diaminopteridine derivative discovered by HTS. The design was guided by several highly resolved X-ray structures of our inhibitors in complex with either Streptococcus pneumoniae or Escherichia coli LigA. The structure-activity-relationship based on the ANC scaffold is discussed. The in-depth characterization of 2-amino-6-bromo-7-(trifluoromethyl)-[1,8]-naphthyridine-3-carboxamide, which displayed promising in vitro (MIC Staphylococcus aureus 1mg/L) and in vivo anti-staphylococcal activity, is presented. Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity.,Surivet JP, Lange R, Hubschwerlen C, Keck W, Specklin JL, Ritz D, Bur D, Locher H, Seiler P, Strasser DS, Prade L, Kohl C, Schmitt C, Chapoux G, Ilhan E, Ekambaram N, Athanasiou A, Knezevic A, Sabato D, Chambovey A, Gaertner M, Enderlin M, Boehme M, Sippel V, Wyss P Bioorg Med Chem Lett. 2012 Sep 4. pii: S0960-894X(12)01105-5. doi:, 10.1016/j.bmcl.2012.08.094. PMID:23006603 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also DNA ligase

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