Side‐chain conformational entropy at protein–protein interfaces

Protein Science - Tập 11 Số 12 - Trang 2860-2870 - 2002
Christian Cole1, Jim Warwicker
1Department of Biomolecular Sciences, UMIST, Manchester M60 1QD, UK

Tóm tắt

AbstractProtein–protein interactions are the key to many biological processes. How proteins selectively and correctly associate with their required protein partner(s) is still unclear. Previous studies of this “protein‐docking problem” have found that shape complementarity is a major determinant of interaction, but the detailed balance of energy contributions to association remains unclear. This study estimates side‐chain conformational entropy (per unit solvent accessible area) for various protein surface regions, using a self‐consistent mean field calculation of rotamer probabilities. Interfacial surface regions were less flexible than the rest of the protein surface for calculations with monomers extracted from homodimer datasets in 21 of 25 cases, and in 8 of 9 for the large protomer from heterodimer datasets. In surface patch analysis, based on side‐chain conformational entropy, 68% of true interfaces were ranked top for the homodimer set and 66% for the large protomer/heterodimer set. The results indicate that addition of a side‐chain entropic term could significantly improve empirical calculations of protein–protein association.

Từ khóa


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Protein Science

Tập 11 Số 12

2860-2870

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