CH•••O hydrogen bonds at protein-protein interfaces
CH•••O hydrogen bonds at protein-protein interfaces
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DOI：
10.1074/jbc.m204514200
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发表时间：
2002-10-04
影响因子：
4.8
通讯作者：
Lai, LH
中科院分区：
文献类型：
--
作者：
Jiang, L;Lai, LH
第一次，一个统计潜力已被开发，以定量描述CH…蛋白质-蛋白质界面的氢键相互作用。计算出的CH…O对相互作用在类似于3.3埃处显示出有利的谷，表现出H键的典型特征并且类似于从头计算量子计算结果（Scheiner，S.，Kar，T.，和Gu，Y.（2001）J.Biol.Chem.276，9832-9837）。将这些势应用于469个蛋白质-蛋白质复合物，计算了不同类型的相互作用对每个蛋白质复合物的能量贡献：常规氢键的平均能量贡献约为30%，CH键的平均能量贡献约为30%。O-氢键作用占17%，疏水作用占50%。在某些蛋白质-蛋白质复合物中，CH的贡献... OH-键可高达40 - 50%左右，说明CH键的重要性。蛋白质界面的OH键。在这些复合物的界面处，（CH）-H-α... OH-键经常出现在平行和反平行方向的相邻链之间，具有明显的分叉H-键的结构基序。我们的研究表明，弱CH…OH-键对蛋白质复合物的缔合和稳定性有重要贡献，在蛋白质相互作用研究中需要引起更多的关注。
For the first time, a statistical potential has been developed to quantitatively describe the CH...O hydrogen bonding interaction at the protein-protein interface. The calculated energies of the CH...O pair interaction show a favorable valley at similar to3.3 Angstrom, exhibiting a feature typical of an H-bond and similar to the ab initio quantum calculation result (Scheiner, S., Kar, T., and Gu, Y. (2001) J. Biol. Chem. 276, 9832-9837). The potentials have been applied to a set of 469 protein-protein complexes to calculate the contribution of different types of interactions to each protein complex: the average energy contribution of a conventional H-bond is similar to30%; that of a CH...O H-bond is 17%; and that of a hydrophobic interaction is 50%. In some protein-protein complexes, the contribution of the CH...OH-bond can reach as high as similar to40-50%, indicating the importance of the CH...OH-bond at the protein interface. At the interfaces of these complexes, (CH)-H-alpha...OH-bonds frequently occur between adjacent strands in both parallel and antiparallel orientations, having the obvious structural motif of bifurcated H-bonds. Our study suggests that the weak CH...OH-bond makes an important contribution to the association and stability of protein complexes and needs more attention in protein-protein interaction studies.