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Oxford University Press (OUP), Bioinformatics, 7(18), p. 939-948

DOI: 10.1093/bioinformatics/18.7.939

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Ligand-induced changes in the binding sites of proteins

Journal article published in 2002 by X. De La Cruz, Xavier Fradera, Xavier de la Cruz, Carlos H. T. P. Silva ORCID, Josep Lluis Gelpí ORCID, Modesto Orozco, F. Javier Luque ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

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.