用于HIV包膜糖蛋白gp120与CD4和17b复合物的整合建模的X射线、冷冻电镜和计算预测的蛋白质结构。
X-ray, Cryo-EM, and computationally predicted protein structures used in integrative modeling of HIV Env glycoprotein gp120 in complex with CD4 and 17b.
作者信息
Rasheed Muhibur, Bettadapura Radhakrishna, Bajaj Chandrajit
机构信息
Computational Visualization Center, Institute of Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX, USA.
出版信息
Data Brief. 2016 Jan 12;6:833-9. doi: 10.1016/j.dib.2016.01.001. eCollection 2016 Mar.
Abstract
We present the data used for an integrative approach to computational modeling of proteins with large variable domains, specifically applied in this context to model HIV Env glycoprotein gp120 in its CD4 and 17b bound state. The initial data involved X-ray structure PDBID:1GC1 and electron microscopy image EMD:5020. Other existing X-ray structures were used as controls to validate and hierarchically refine partial and complete computational models. A summary of the experiment protocol and data was published (Rasheed et al., 2015) [26], along with detailed analysis of the final model (PDBID:3J70) and its implications.
摘要
我们展示了用于对具有大可变结构域的蛋白质进行计算建模的整合方法所使用的数据，在此背景下具体应用于对处于与CD4和17b结合状态的HIV Env糖蛋白gp120进行建模。初始数据包括X射线结构PDBID:1GC1和电子显微镜图像EMD:5020。其他现有的X射线结构用作对照，以验证和分层完善部分及完整的计算模型。实验方案和数据的总结已发表（Rasheed等人，2015年）[26]，同时还发表了对最终模型（PDBID:3J70）及其意义的详细分析。
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