Enhancing the enthalpic contribution of hydrogen bonds by solvent shielding

Literature Information

Publication Date 2020-08-28
DOI 10.1039/D0CB00108B
Impact Factor 0
Authors

Jonathan Cramer, Xiaohua Jiang, Wojciech Schönemann, Marleen Silbermann, Pascal Zihlmann, Stefan Siegrist, Brigitte Fiege, Roman Peter Jakob, Said Rabbani, Timm Maier, Beat Ernst


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Abstract

In biological systems, polar interactions are heavily burdened by high desolvation penalties resulting from strong solute–solvent interactions. As a consequence thereof, enthalpic contributions of hydrogen bonds to the free energy of binding are severely diminished. However, this effect is strongly attenuated for interactions within solvent-shielded areas of proteins. In microcalorimetric experiments, we show that the bacterial lectin FimH utilizes conformational adaptions to effectively shield its binding site from solvent. The transition into a lower dielectric environment results in an enthalpic benefit of approximately −13 kJ mol−1 for mannoside binding. However, this effect can be abrogated, if the hydrogen bond network within the binding site is disturbed by deoxygenation of the ligand. Conformational adaption leading to reduced local dielectric constants could represent a general mechanism for proteins to enable enthalpy-driven recognition of polar ligands.

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