Water distribution and reactive poses (% reac ) for RC Enz and RC Sub

Download scientific diagram | Water distribution and reactive poses (% reac ) for RC Enz and RC Sub in Buc vs Str, across MM MD replicas. (A) Radial distribution function (RDF; g(r) ATP:Pγ−Wat:O ; left y axis) of water oxygens around ATP:Pγ in Buc (solid black lines) and Str (solid red lines), with explicit peak assignment (cf. waters in Figure 2). RDFs are superimposed on their respective integrals (right y axis; dashed lines), corresponding to actual Wat:O counts. (B) RDF (g(r) Tyr121:Hη−Wat:O ) and integrals of Wat:O around Tyr121:Hη. Axes and legend are identical with those of A. (C) Cumulative difference in distribution of d TyrNuc in Str vs Buc across MM MD replicas (Δ; in MD frames). The distribution in Buc and Str is separately measured across 681 bins; then, in every bin, cumulative MD frames found in Buc are subtracted from those found in Str. Δ > 0 thus indicates that a particular length r of d TyrNuc is favored in Str; Δ < 0 in Buc. Black dashed line at d TyrNuc = 1.87 Å: threshold optionally applied in the determination of % reac . (D) Cumulative difference in % reac (Δ% reac ) across MM MD replicas in Buc vs Str: Δ% reac < 0 indicates excess reactivity in Buc; Δ% reac > 0 in Str. Distinct Δ% reac measurements are provided for both RC Enz (green; Scheme 1) and RC Sub (violet; Scheme 1): either with (*; darker-meshed bars) or without (°; lighter-meshed bars) the d TyrNuc > 1.87 Å threshold (cf. (C)). Errors were calculated with the "leave-one-out" procedure (Supporting Information). from publication: Atomistic Simulations of the Mechanisms of the Poorly Catalytic Mitochondrial Chaperone Trap1: Insights into the Effects of Structural Asymmetry on Reactivity | The mitochondrial chaperone Trap1 is an ATPase protein that oversees the correct folding of client proteins and exhibits altered activity and/or expression levels in certain cancers. By inducing extensive structural rearrangements, ATP cleavage is essential for Trap1 to | Chaperones, ATP and Hydrolysis | ResearchGate, the professional network for scientists.

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