The importance of hydrogen bonding between the glutamine side chains to the formation of amyloid VQIVYK parallel beta-sheets: an ONIOM DFT/AM1 study.
The importance of hydrogen bonding between the glutamine side chains to the formation of amyloid VQIVYK parallel beta-sheets: an ONIOM DFT/AM1 study.
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DOI：
10.1021/ja909690a
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发表时间：
2010-02-17
影响因子：
15
通讯作者：
Dannenberg, J. J.
中科院分区：
文献类型：
--
作者：
Plumley, Joshua A.;Dannenberg, J. J.
我们报告的DFT计算表明，β-折叠形成涉及加帽的氨基酸序列，VQIVYK，是由于（至少部分）谷氨酰胺侧链之间的合作氢键。据报道，序列VQIVYK对于tau蛋白聚集成与阿尔茨海默病相关的淀粉样蛋白是必需的，并且已经结晶。仅含有封端Q的片层在侧链之间形成协同氢键，这增强了稳定性，同时保持各个链的主链接近β-片层所预期的准平面性。仅含有封端A的片层不能在侧链之间形成H键，不能协同相互作用并形成螺旋结构，这与β片层预期的准平面性有很大偏差。由封端的VQIVYK、Q和A制成的片之间的比较说明了Q之间的协同H-键对tau-淀粉样蛋白稳定性的重要性。
We report DFT calculations that indicate β-sheet formation involving the capped amino acid sequence, VQIVYK, to be due (at least in part) to cooperative H-bonding between the glutamine side chains. The sequence, VQIVYK, has been reported to be essential for the aggregation of the protein tau into the amyloids associated with Alzheimer's disease, and has been crystallized. Sheets containing only capped Q's form cooperative H-bonds between the side chains which enhance stabilization while keeping the backbones of the individual strands close to the quasi planarity expected for a β-sheet. Sheets containing only capped A's cannot form H-bonds between the side-chains, do not interact cooperatively and form helical structures which deviate considerably from the quasi-planarity expected for β-sheets. Comparisons between the sheets made from capped VQIVYK's, Q's and A's illustrate the importance of the cooperative H-bonds between the Q's to the stability of tau-amyloids.
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影响因子：
2.9
作者：
Viswanathan, R;Asensio, A;Dannenberg, JJ
通讯作者：
Dannenberg, JJ
DOI：
10.1073/pnas.97.10.5129
发表时间：
2000-05-09
影响因子：
11.1
作者：
von Bergen, M;Friedhoff, P;Mandelkow, E
通讯作者：
Mandelkow, E
影响因子：
2.9
作者：
Kobko, N;Dannenberg, JJ
通讯作者：
Dannenberg, JJ
影响因子：
3
作者：
Vreven, T;Morokuma, K;Frisch, MJ
通讯作者：
Frisch, MJ
影响因子：
15
作者：
Wieczorek, R;Dannenberg, JJ
通讯作者：
Dannenberg, JJ