4rai | pdb_00004rai

Crystal Structure of CNG mimicking NaK-ETPP mutant in complex with Na+

spinqualitylabelsall models 4rai, resolution 2.31Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4rai is a 2 chain structure with sequence from Baccr. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: GLY, MPD, NA Related: 3k0d, 3k0g, 4r50, 4r6z, 4r7c, 4r8b, 4r8c, 4rar Gene: BC_0669 (BACCR) Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Cyclic nucleotide-gated (CNG) ion channels, despite a significant homology with the highly selective K+ channels, do not discriminate among monovalent alkali cations and are permeable also to several organic cations. We combined electrophysiology, molecular dynamics (MD) simulations, and X-ray crystallography to demonstrate that the pore of CNG channels is highly flexible. When a CNG mimic is crystallized in the presence of a variety of monovalent cations, including Na+, Cs+, and dimethylammonium (DMA+), the side chain of Glu66 in the selectivity filter shows multiple conformations and the diameter of the pore changes significantly. MD simulations indicate that Glu66 and the prolines in the outer vestibule undergo large fluctuations, which are modulated by the ionic species and the voltage. This flexibility underlies the coupling between gating and permeation and the poor ionic selectivity of CNG channels. A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels.,Napolitano LM, Bisha I, De March M, Marchesi A, Arcangeletti M, Demitri N, Mazzolini M, Rodriguez A, Magistrato A, Onesti S, Laio A, Torre V Proc Natl Acad Sci U S A. 2015 Jun 22. pii: 201503334. PMID:26100907 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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