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Pound-wise but penny-foolish: How well do micromolecules fare in macromolecular refinement ?
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Faculty of Science and Technology, Biology, Department of Cell and Molecular Biology. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Faculty of Science and Technology, Biology, Department of Cell and Molecular Biology, Structural Molecular Biology.
2003 (English)In: Structure, Vol. 11, 1051-1059 p.Article, review/survey (Other (popular scientific, debate etc.)) Published
Abstract [en]

For the refinement of protein and nucleic acid structures, high-quality geometric restraint libraries are available. Unfortunately, for other compounds, such as physiological ligands, lead compounds, substrate analogs, etc., the situation is not as favorable. As a result, the structures of small molecules found in complexes with biomacromolecules are often less reliable than those of the surrounding amino or nucleic acids. Here, we briefly review the use of geometric restraints in structure refinement (be it against X-ray crystallographic or NMR-derived data) and simulation. In addition, we discuss methods to generate both restraint libraries and (idealized) coordinates for small molecules and provide some practical advice.

Place, publisher, year, edition, pages
2003. Vol. 11, 1051-1059 p.
Identifiers
URN: urn:nbn:se:uu:diva-48650OAI: oai:DiVA.org:uu-48650DiVA: diva2:76556
Available from: 2006-12-15 Created: 2006-12-15 Last updated: 2011-01-13

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