5wed | pdb_00005wed

Structure of bacterial type II NADH dehydrogenase from Caldalkalibacillus thermarum at 2.15A resolution

spinqualitylabelsall models 5wed, resolution 2.15Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5wed is a 4 chain structure with sequence from Caldalkalibacillus thermarum TA2.A1. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.15Å Ligands: FAD Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function F5L3B8_CALTT Publication Abstract from PubMed Type II NADH:quinone oxidoreductase (NDH-2) is a respiratory enzyme found in the electron-transport chain of many species, with the exception of mammals. It is a 40-70 kDa single-subunit monotopic membrane protein that catalyses the oxidation of NADH and the reduction of quinone molecules via the cofactor FAD. NDH-2 is a promising new target for drug development given its essential role in many bacterial species and intracellular parasites. Only two bacterial NDH-2 structures have been reported and these structures are at moderate resolution (2.3-2.5 A). In this communication, a new crystallization platform is reported that produced high-quality NDH-2 crystals that diffracted to high resolution (2.15 A). The high-resolution NDH-2 structure was used for in silico quinone substrate-docking studies to investigate the binding poses of menadione and ubiquinone molecules. These studies revealed that a very limited number of molecular interactions occur at the quinone-binding site of NDH-2. Given that the conformation of the active site is well defined, this high-resolution structure is potentially suitable for in silico inhibitor-compound screening and ligand-docking applications. Crystal structure of type II NADH:quinone oxidoreductase from Caldalkalibacillus thermarum with an improved resolution of 2.15 A.,Nakatani Y, Jiao W, Aragao D, Shimaki Y, Petri J, Parker EJ, Cook GM Acta Crystallogr F Struct Biol Commun. 2017 Oct 1;73(Pt 10):541-549. doi:, 10.1107/S2053230X17013073. Epub 2017 Sep 23. PMID:28994401 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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