原创力文档residual structures, conformational fluctuations, and electrostatic interactions in the synergistic folding of two intrinsically disordered proteins剩余结构、构象变化和静电相互作用协同两个内在无序蛋白质的折叠.pdfVIP
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residual structures, conformational fluctuations, and electrostatic interactions in the synergistic folding of two intrinsically disordered proteins剩余结构、构象变化和静电相互作用协同两个内在无序蛋白质的折叠
Residual Structures, Conformational Fluctuations, and
Electrostatic Interactions in the Synergistic Folding of
Two Intrinsically Disordered Proteins
Weihong Zhang, Debabani Ganguly, Jianhan Chen*
Department of Biochemistry, Kansas State University, Manhattan, Kansas, United States of America
Abstract
To understand the interplay of residual structures and conformational fluctuations in the interaction of intrinsically
disordered proteins (IDPs), we first combined implicit solvent and replica exchange sampling to calculate atomistic
disordered ensembles of the nuclear co-activator binding domain (NCBD) of transcription coactivator CBP and the activation
domain of the p160 steroid receptor coactivator ACTR. The calculated ensembles are in quantitative agreement with NMR-
derived residue helicity and recapitulate the experimental observation that, while free ACTR largely lacks residual secondary
structures, free NCBD is a molten globule with a helical content similar to that in the folded complex. Detailed
conformational analysis reveals that free NCBD has an inherent ability to substantially sample all the helix configurations
that have been previously observed either unbound or in complexes. Intriguingly, further high-temperature unbinding and
unfolding simulations in implicit and explicit solvents emphasize the importance of conformational fluctuations in
synergistic folding of NCBD with ACTR. A balance between preformed elements and conformational fluctuations appears
necessary to allow NCBD to interact with different targets and fold into alternative conformations. Together with previous
topology-based modeling and existing experimental data, the current simulations
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