Protein–Ligand Cocrystal Structures: We Can Do Better

There is a large body of evidence that many protein–ligand cocrystal structures contain poorly refined ligand geometries. These errors result in bound structures that have nonideal bond lengths and angles, are strained, contain improbable conformations, and have bad protein–ligand contacts. Many of...

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Bibliographic Details
Published in:ACS medicinal chemistry letters 2014-07, Vol.5 (7), p.727-729
Main Author: Reynolds, Charles H
Format: Article
Language:English
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Summary:There is a large body of evidence that many protein–ligand cocrystal structures contain poorly refined ligand geometries. These errors result in bound structures that have nonideal bond lengths and angles, are strained, contain improbable conformations, and have bad protein–ligand contacts. Many of these problems can be greatly reduced with better refinement models.
ISSN:1948-5875
1948-5875
DOI:10.1021/ml500220a