Amide-to-E-olefin versus amide-to-ester backbone H-bond perturbations: Evaluating the O-O repulsion for extracting H-bond energies |
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Authors: | Fu Yanwen Gao Jianmin Bieschke Jan Dendle Maria A Kelly Jeffery W |
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Institution: | Department of Chemistry and The Skaggs Institute of Chemical Biology, The Scripps Research Institute, BCC 506, La Jolla, California 92037, USA. |
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Abstract: | Both amide-to-ester and amide-to-E-olefin backbone amide mutation methods were employed to perturb the same H-bond (formed by the NH of F23 and the CO of R14) in the Pin WW domain. Comparison of the thermodynamic folding energies of the ester mutant and the E-olefin mutant, accounting for the transfer free energy differences measured on relevant model compounds, yielded an estimated value of 0.3 kcal/mol for the O-O repulsion term (DeltaGO-Orep) in a beta-sheet context. The value of DeltaGO-Orep enabled us to calculate the intrinsic F23-R14 H-bond free energy to be 1.3 kcal/mol. |
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