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Pound-wise but penny-foolish: How well do micromolecules fare in macromolecular refinement ?
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Teknisk-naturvetenskapliga fakulteten, Biologiska sektionen, Institutionen för cell- och molekylärbiologi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Teknisk-naturvetenskapliga fakulteten, Biologiska sektionen, Institutionen för cell- och molekylärbiologi, Strukturell molekylärbiologi.
2003 (engelsk)Inngår i: Structure, Vol. 11, s. 1051-1059Artikkel, forskningsoversikt (Annet (populærvitenskap, debatt, mm)) 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.

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2003. Vol. 11, s. 1051-1059
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URN: urn:nbn:se:uu:diva-48650OAI: oai:DiVA.org:uu-48650DiVA, id: diva2:76556
Tilgjengelig fra: 2006-12-15 Laget: 2006-12-15 Sist oppdatert: 2011-01-13

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