The accuracy of protein structures in solution determined by AlphaFold and NMR
The accuracy of protein structures in solution determined by AlphaFold and NMR
复制标题
通过 AlphaFold 和 NMR 测定溶液中蛋白质结构的准确性
DOI：
10.1101/2022.01.18.476751
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Fowler N
中科院分区：
文献类型：
--
作者：
Fowler N
在最近的结构预测关键评估（CASP）竞赛中，AlphaFold 2表现出色。它最差的预测是核磁共振（NMR）结构，这有两种解释：要么NMR结构很差，意味着阿尔法折叠可能比NMR更准确，要么晶体和溶液结构之间存在真正的差异。在这里，我们使用程序使用RCI和刚性的NMR结构的准确性（ANSURR），它测量溶液结构的准确性，并显示其中一个NMR结构确实很差。然后，我们比较阿尔法折叠预测NMR结构，并表明阿尔法折叠往往比NMR合奏更准确。然而，在某些情况下，NMR系综更准确。这些往往是动态结构，其中Alpha-Fold的置信度较低。我们认为，α-折叠可用作NMR结构细化的模型，并且ANSURR验证的α-折叠结构可能不需要进一步细化。
In the recent Critical Assessment of Structure Prediction (CASP) competition, AlphaFold2 performed outstandingly. Its worst predictions were for nuclear magnetic resonance (NMR) structures, which has two alternative explanations: either the NMR structures were poor, implying that Alpha-Fold may be more accurate than NMR, or there is a genuine difference between crystal and solution structures. Here, we use the program Accuracy of NMR Structures Using RCI and Rigidity (ANSURR), which measures the accuracy of solution structures, and show that one of the NMR structures was indeed poor. We then compare Alpha-Fold predictions to NMR structures and show that Alpha-Fold tends to be more accurate than NMR ensembles. There are, however, some cases where the NMR ensembles are more accurate. These tend to be dynamic structures, where Alpha-Fold had low confidence. We suggest that Alpha-Fold could be used as the model for NMR-structure refinements and that Alpha-Fold structures validated by ANSURR may require no further refinement.
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影响因子：
64.8
作者：
Jumper J;Evans R;Pritzel A;Green T;Figurnov M;Ronneberger O;Tunyasuvunakool K;Bates R;Žídek A;Potapenko A;Bridgland A;Meyer C;Kohl SAA;Ballard AJ;Cowie A;Romera-Paredes B;Nikolov S;Jain R;Adler J;Back T;Petersen S;Reiman D;Clancy E;Zielinski M;Steinegger M;Pacholska M;Berghammer T;Bodenstein S;Silver D;Vinyals O;Senior AW;Kavukcuoglu K;Kohli P;Hassabis D
通讯作者：
Hassabis D
影响因子：
14.9
作者：
wwPDB consortium
通讯作者：
wwPDB consortium
影响因子：
3
作者：
Kirchner DK;Güntert P
通讯作者：
Güntert P
影响因子：
14.9
作者：
Varadi M;Anyango S;Deshpande M;Nair S;Natassia C;Yordanova G;Yuan D;Stroe O;Wood G;Laydon A;Žídek A;Green T;Tunyasuvunakool K;Petersen S;Jumper J;Clancy E;Green R;Vora A;Lutfi M;Figurnov M;Cowie A;Hobbs N;Kohli P;Kleywegt G;Birney E;Hassabis D;Velankar S
通讯作者：
Velankar S
验证 NMR 蛋白质结构准确性的方法
DOI：
10.1101/2020.04.20.048777
发表时间：
2020
期刊：
--
影响因子：
--
作者：
Fowler N
通讯作者：
Fowler N