Protein-ligand cocrystal structures: we can do better.

ABSTRACT: 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.

SUBMITTER: Reynolds CH 

PROVIDER: S-EPMC4094245 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature