Abstract：
:Protein-ligand binding is essential to almost all life processes. The understanding of protein-ligand interactions is fundamentally important to rational drug and protein design. Based on large scale data sets, we show that protein rigidity strengthening or flexibility reduction is a mechanism in protein-ligand binding. Our approach based solely on rigidity is able to unveil a surprisingly apparently long-range contribution of apparently four residue layers to protein-ligand binding, which has ramifications for drug and protein design. Additionally, the present work reveals that among various pairwise interactions, the short-range ones within the distance of the van der Waals diameter are most important. It is found that the present approach outperforms all other state-of-the-art scoring functions for protein-ligand binding affinity predictions of two benchmark test sets.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Nguyen DD,Xiao T,Wang M,Wei GWdoi
10.1021/acs.jcim.7b00226subject
Has Abstractpub_date
2017-07-24 00:00:00pages
1715-1721issue
7eissn
1549-9596issn
1549-960Xjournal_volume
57pub_type
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