Ligand-induced changes in the binding sites of proteins | Zendy

Xavier Fradera | Zendy; Xavier de la Cruz | Zendy; Carlos Henrique Tomich de Paula da Silva | Zendy; Josep Lluis Gelpí | Zendy; F. Javier Luque | Zendy; Modesto Orozco | Zendy

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Ligand-induced changes in the binding sites of proteins

Author(s) -

Xavier Fradera,

Xavier de la Cruz,

Carlos Henrique Tomich de Paula da Silva,

Josep Lluis Gelpí,

F. Javier Luque,

Modesto Orozco

Publication year - 2002

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/18.7.939

Subject(s) - ligand (biochemistry) , binding site , docking (animal) , chemistry , plasma protein binding , computational biology , biophysics , computer science , biochemistry , biology , receptor , medicine , nursing

Classical molecular interaction potentials, in conjunction with other theoretical techniques, are used to analyze the dependence of the binding sites of representative proteins on the bound ligand. It is found that the ligand bound introduces in general small structural perturbations at the binding site of the protein. However, such small structural changes can lead to important alterations in the recognition pattern of the protein. The impact of these findings in docking procedures is discussed.

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