Journal
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
Volume 73, Issue -, Pages 203-210Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2059798317003382
Keywords
Coot; ligand validation; model building; ligand representation; ligand manipulation
Funding
- Medical Research Council [MC_UP_A025_1012] Funding Source: Medline
- MRC [MC_UP_A025_1012] Funding Source: UKRI
- Medical Research Council [MC_UP_A025_1012] Funding Source: researchfish
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Coot is a molecular-graphics program primarily aimed at model building using X-ray data. Recently, tools for the manipulation and representation of ligands have been introduced. Here, these new tools for ligand validation and comparison are described. Ligands in the wwPDB have been scored by density-fit, distortion and atom-clash metrics. The distributions of these scores can be used to assess the relative merits of the particular ligand in the proteinligand complex of interest by means of `sliders' akin to those now available for each accession code on the wwPDB websites.
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