Recent advances in employing molecular modelling to determine the specificity of glycan-binding proteins.
Recent advances in employing molecular modelling to determine the specificity of glycan-binding proteins.
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DOI：
10.1016/j.sbi.2014.07.001
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发表时间：
2014-10
影响因子：
6.8
通讯作者：
Woods, Robert J.
中科院分区：
文献类型：
--
作者：
Grant, Oliver C.;Woods, Robert J.
通过对糖羟基占据结合水首选位置的姿势施加能量奖励，可以实现对对接性能的显著改进。此外，糖苷构象能的包含允许不可能的糖苷构象受到适当的惩罚。一种预测聚糖结合蛋白结合特异性的方法已经被开发出来，该方法是基于将聚糖分支嫁接到结合位点的最小结合决定因子上。接枝既可用于筛选虚拟的聚糖库，如已知的聚糖，也可用于识别与特异性数据一致的最小结合决定因子的停靠姿势。所回顾的进展使碳水化合物-蛋白质3D共络合物的精确建模成为可能，但在对同源物的亲和力进行排序方面仍然存在挑战。
Impressive improvements in docking performance can be achieved by applying energy bonuses to poses in which glycan hydroxyl groups occupy positions otherwise preferred by bound waters. In addition, inclusion of glycosidic conformational energies allows unlikely glycan conformations to be appropriately penalized. A method for predicting the binding specificity of glycan-binding proteins has been developed, which is based on grafting glycan branches onto a minimal binding determinant in the binding site. Grafting can be used either to screen virtual libraries of glycans, such as the known glycome, or to identify docked poses of minimal binding determinants that are consistent with specificity data. The reviewed advances allow accurate modelling of carbohydrate-protein 3D co-complexes, but challenges remain in ranking the affinity of congeners.
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影响因子：
3.9
作者：
Davies, GJ;Ducros, VMA;Zechel, DL
通讯作者：
Zechel, DL
影响因子：
3.7
作者：
Agostino M;Yuriev E;Ramsland PA
通讯作者：
Ramsland PA
影响因子：
7.4
作者：
Fadda, Elisa;Woods, Robert J.
通讯作者：
Woods, Robert J.
影响因子：
15
作者：
Clarke, C;Woods, RJ;Boons, GJ
通讯作者：
Boons, GJ
影响因子：
3.7
作者：
Chabrol, Eric;Nurisso, Alessandra;Fieschi, Franck
通讯作者：
Fieschi, Franck