VROCS, www.eyesopen.com<http://www.eyesopen.com>
Jürgen On Aug 7, 2013, at 9:03 AM, Tobias Beck wrote: Dear CCP4bb, I would like to calculate the shape complementarity of several protein-ligand complexes (crystal structures with ligand available). This involves a set of different proteins and also different ligands. The ligands are similar in size, but not in chemical composition. I have looked into the program sc (originally developed to calculate shape complementarity for protein-protein interfaces), but since the interfaces are rather small - as pointed out by Mike Lawrence - it might not be suitable for this type of problem. Has anyone done something similar before? There are some mutants available, so it would be good to quantify the change in shape complementarity for different mutations/ligands for one protein, but also to be able to compare the different protein-ligand complexes to one another. Thanks in advance, Tobias. -- ___________________________________________ Dr. Tobias Beck ETH Zurich Laboratory of Organic Chemistry Wolfgang-Pauli-Str. 10, HCI F 322 8093 Zurich, Switzerland phone: +41 44 632 68 65 fax: +41 44 632 14 86 web: http://www.protein.ethz.ch/people/tobias ___________________________________________ ...................... Jürgen Bosch Johns Hopkins University Bloomberg School of Public Health Department of Biochemistry & Molecular Biology Johns Hopkins Malaria Research Institute 615 North Wolfe Street, W8708 Baltimore, MD 21205 Office: +1-410-614-4742 Lab: +1-410-614-4894 Fax: +1-410-955-2926 http://lupo.jhsph.edu
