6sqb | pdb_00006sqb

Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-(3-chlorophenyl)propanoic acid

spinqualitylabelsall models 6sqb, resolution 1.77Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 6sqb is a 1 chain structure with sequence from Myctu. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: EPE, LSQ, NAD Gene: inhA, Rv1484, MTCY277.05 (MYCTU) Activity: [acyl-carrier-protein_reductase_(NADH) Enoyl-[acyl-carrier-protein] reductase (NADH)], with EC number 1.3.1.9 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Tuberculosis (TB) remains a leading cause of mortality among infectious diseases worldwide. InhA has been the focus of numerous drug discovery efforts as this is the target of the first line pro-drug isoniazid. However, with resistance to this drug becoming more common, the aim has been to find new clinical candidates that directly inhibit this enzyme and that do not require activation by the catalase peroxidase KatG, thus circumventing the majority of the resistance mechanisms. In this work, the screening and validation of a fragment library are described, and the development of the fragment hits using a fragment growing strategy was employed, which led to the development of InhA inhibitors with affinities of up to 250 nM. Fragment-Based Design of Mycobacterium tuberculosis InhA Inhibitors.,Sabbah M, Mendes V, Vistal RG, Dias DMG, Zahorszka M, Mikusova K, Kordulakova J, Coyne AG, Blundell TL, Abell C J Med Chem. 2020 Apr 15. doi: 10.1021/acs.jmedchem.0c00007. PMID:32240584 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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