Strong Enrichment of Aromatic and Sulfur-Containing Residues in Ligand-Protein Binding Sites.

Details

Serval ID
serval:BIB_8964B650737F
Type
Article: article from journal or magazin.
Collection
Publications
Institution
Title
Strong Enrichment of Aromatic and Sulfur-Containing Residues in Ligand-Protein Binding Sites.
Journal
Journal of chemical information and modeling
Author(s)
El Hage K., Zoete V.
ISSN
1549-960X (Electronic)
ISSN-L
1549-9596
Publication state
Published
Issued date
25/11/2019
Peer-reviewed
Oui
Volume
59
Number
11
Pages
4921-4928
Language
english
Notes
Publication types: Journal Article
Publication Status: ppublish
Abstract
While certain residues have clear involvement in determining the 3D structure of a macromolecule because they affect the folding topology or the overall protein stability, the role of different residues in ligand accommodation and binding has attracted less attention. On the basis of the assumption that drug-binding sites on target molecules have specific amino acid compositions, the incidence of each standard amino acid at the binding sites of small molecules and their correlations are calculated for an unprecedented large set of high-quality X-ray structures. Results show, for the first time, strong and highly correlated enrichments of aromatic and sulfur-containing residues, which play an important role in ligand binding and shape the nature of the chemical interactions.
Pubmed
Web of science
Create date
29/11/2019 11:49
Last modification date
05/01/2020 7:18
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