Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
Review
. 2003 Sep;11(9):1051-9.
doi: 10.1016/s0969-2126(03)00186-2.

Pound-wise but penny-foolish: How well do micromolecules fare in macromolecular refinement?

Gerard J Kleywegt  1 , Kim Henrick, Eleanor J Dodson, Daan M F van Aalten
Affiliations
Free article
Review

Pound-wise but penny-foolish: How well do micromolecules fare in macromolecular refinement?

Gerard J Kleywegt et al. Structure. 2003 Sep.
Free article

Abstract

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.

PubMed Disclaimer

Similar articles

See all similar articles

Cited by

See all "Cited by" articles

Publication types

Substances

LinkOut - more resources