Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery-Reference-Cited by-同舟云学术

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Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery

Published:2014-05-25 Issue:7 Volume:6 Page:575-583
ISSN:1755-4330
Container-title:Nature Chemistry
language:en
Short-container-title:Nature Chem

Author:

Fischer Marcus,Coleman Ryan G.,Fraser James S.,Shoichet Brian K.

Publisher

Springer Science and Business Media LLC

Subject

General Chemical Engineering,General Chemistry

Link

http://www.nature.com/articles/nchem.1954.pdf

Reference51 articles.

1. Baldwin, A. J. & Kay, L. E. NMR spectroscopy brings invisible protein states into focus. Nature Chem. Biol. 5, 808–814 (2009).

2. Koveal, D., Clarkson, M. W., Wood, T. K., Page, R. & Peti, W. Ligand binding reduces conformational flexibility in the active site of tyrosine phosphatase related to biofilm formation A (TpbA) from Pseudomonas aeruginosa. J. Mol. Biol. 425, 2219–2231 (2013).

3. Burnley, B. T., Pavel, V. A., Paul, D. A. & Piet, G. Modelling dynamics in protein crystal structures by ensemble refinement. eLife Sci. 1, e00311 (2012).

4. Fraser, J. S. et al. Hidden alternative structures of proline isomerase essential for catalysis. Nature 462, 669–673 (2009).

5. Fraser, J. S. et al. Accessing protein conformational ensembles using room-temperature X-ray crystallography. Proc. Natl Acad. Sci. USA 108, 16247–16252 (2011).

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