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. Feb-Apr 2003;17(2-4):129-34.
doi: 10.1023/a:1025313705564.

On the Detection of Multiple-Binding Modes of Ligands to Proteins, From Biological, Structural, and Modeling Data

Affiliations

On the Detection of Multiple-Binding Modes of Ligands to Proteins, From Biological, Structural, and Modeling Data

Paul J Lewi et al. J Comput Aided Mol Des. .

Erratum in

  • J Comput Aided Mol Des. 2003 May-Jun;17(5-6):398. Lewis PJ [corrected to Lewi PJ]

Abstract

There are several indications that a given compound or a set of related compounds can bind in different modes to a specific binding site of a protein. This is especially evident from X-ray crystallographic structures of ligand-protein complexes. The availability of multiple binding modes of a ligand in a binding site may present an advantage in drug design when simultaneously optimizing several criteria. In the case of the design of anti-HIV compounds we observed that the more active compounds that are also resilient against mutation of the non-nucleoside binding site of HIV1-reverse transcriptase make use of more binding modes than the less active and resilient compounds.

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