title: X-ray, Cryo-EM, and computationally predicted protein structures used in integrative modeling of HIV Env glycoprotein gp120 in complex with CD4 and 17b.
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.
authors.affiliation: Computational Visualization Center, Institute of Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX, USA.
authors.forename: Muhibur
authors.initials: M
authors.lastname: Rasheed
authors.affiliation: Computational Visualization Center, Institute of Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX, USA.
authors.forename: Radhakrishna
authors.initials: R
authors.lastname: Bettadapura
authors.affiliation: Computational Visualization Center, Institute of Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX, USA.
authors.forename: Chandrajit
authors.initials: C
authors.lastname: Bajaj