Benenodin-1 {is a|is really a|is actually a|can be a|is often a|is usually a} thermally-actuated lasso peptide rotaxane switch with two {primary|main|major|principal|key} translational isomers that differ {in the|within the|inside the} relative position of residue Gln15. The conversion from {one|1|a single|one particular} conformer {to the|towards the|for the} other {involves|entails|requires|includes} substantial enthalpy-entropy compensation: {one|1|a single|one particular} conformer is energetically-favored {and the|and also the|as well as the|along with the|plus the} other is entropically-favored. {Here|Right here}, we take a multi-scale quantum mechanical (QM) and classical molecular dynamics (MD) {approach|method|strategy} to reveal residue-specific sources {of these|of those} {differences|variations} in stability. QM reveals that the two benenodin-1 conformers involve distinct hydrogen bonding networks, {with the|using the|with all the|together with the} enthalpically-favored conformer {having|getting|possessing|obtaining} {more|much more|a lot more|far more|additional|extra} intra-peptide hydrogen bonds {between|in between|among|amongst|involving} Gln15 sidechain and nearby residues. Evaluation of configurational entropy {over|more than} the MD-sampled geometries reveals that the entropically-favored conformer has enhanced conformational flexibility. By computing the by-residue-sum entropies, we {identify|determine|recognize} the {role|function|part} of Gln15 and neighboring Glu14 in mediating the entropic variation {during the|throughout the|through the} switching {process|procedure|method|approach|course of action}. These computational insights {help|assist|aid|support|enable|assistance} {explain|clarify} the effects of Glu14Ala and Gln15Ala mutations {on the|around the} conformational population of benenodin-1 observed experimentally. (S)-2-(Methylamino)-2-phenylacetic acid In stock 126070-20-0 Chemscene PMID:25269910
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