6kv3

Crystal Structure of NAD+ Synthetase from Staphylococcus aureusCrystal Structure of NAD+ Synthetase from Staphylococcus aureus

Structural highlights 6kv3 is a 4 chain structure with sequence from Staphylococcus aureus subsp. aureus COL. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.3Å Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function NADE_STAAC Catalyzes the ATP-dependent amidation of deamido-NAD to form NAD. Uses ammonia as a nitrogen source. Publication Abstract from PubMed NAD synthetase (NadE) catalyzes the last step in NAD biosynthesis, transforming deamido-NAD(+) into NAD(+) by a two-step reaction with co-substrates ATP and amide donor ammonia. In this study, we report the crystal structure of Staphylococcus aureus NAD synthetase enzyme (saNadE) at 2.3 A resolution. We used this structure to perform molecular dynamics simulations of apo-enzyme, enzyme-substrate (NadE with ATP and NaAD) and enzyme-intermediate complexes (NadE with NaAD-AMP) to investigate key binding interactions and explore the conformational transitions and flexibility of the binding pocket. Our results show large shift of N-terminal region in substrate bound form which is important for ATP binding. Substrates drive the correlated movement of loop regions surrounding it as well as some regions distal to the active site and stabilize them at complex state. Principal component analysis of atomic projections distinguish feasible trajectories to delineate distinct motions in enzyme-substrate to enzyme-intermediate states. Our results suggest mixed binding involving dominant induced fit and conformational selection. MD simulation extracted ensembles of NadE could potentially be utilized for in silico screening and structure based design of more effective Methicillin Resistant Staphylococcus aureus (MRSA) inhibitors. Crystallographic and molecular dynamics simulation analysis of NAD synthetase from methicillin resistant Staphylococcus aureus (MRSA).,Sultana KN, Kuldeep J, Siddiqi MI, Srivastava SK Int J Biol Macromol. 2020 Oct 21;165(Pt B):2349-2362. doi:, 10.1016/j.ijbiomac.2020.10.096. PMID:33098904 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also NAD synthase

spinqualitylabelsall models 6kv3, resolution 2.30Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image