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Dear Chimerian's, How do i detect hydrophobic pockets in a protein using chimera ?. Thanks in advance, Bala
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That's a good question... In a first approximation you could assume that all atoms not classified as acceptors/donors of protons would be hydrophobic. This is essentially carbons. If you represent the surface of the molecule colored by elements you should see these pockets. More sophisticated approaches include the program GRID ( http://www.moldiscovery.com/soft_grid.php) to compute the hydrophobic potential (Goodford, P.J., A computational procedure for determining energetically favourable binding sites on biologically important macromolecules. *J. Med. Chem. **28*, 849-57.) Unfortunately, GRID is not free, not even for academics (though there is a special price for the license). Anyway, I think it would be nice if chimera could map the hydrophobic potential maps onto molecular surfaces. Best, Miguel 2008/6/27 bala <bala@igib.res.in>:
Dear Chimerian's,
How do i detect hydrophobic pockets in a protein using chimera ?.
Thanks in advance, Bala
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Hi Bala, There are several possibilities, but one easy thing is to use "Presets... Interactive 3 (hydrophobicity surface)" in the Chimera menu. This will display a molecular surface and color it by amino acid hydrophobicity (Kyte-Doolittle scale) from dodger blue at the most polar end, to white, to orange for the most hydrophobic. You can then visually inspect the surface for orange-ish pockets. http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/menu.html#menupresets A figure showing a hydrophobic pocket is included in the new "Structure Analysis and Comparison" tutorial: http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/ squalene.html#surfaces You can use Render by Attribute to map different coloring schemes to Kyte-Doolittle hydrophobicity, as described in that tutorial. You can also read in different hydrophobicity scales as described here: http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/hydrophob.html That covers the "what is hydrophobic?" part of the question. As for "what is a pocket?", you may wish to simply use visual inspection, as described above. Another approach is to use the CASTp database of pockets - very useful, but it does not include everything in the PDB. You can open a structure and its CASTp pocket data in Chimera using "File... Fetch by ID" or the command "open", for example: open castp:2gbp or open castp:4enl Just use the PDB ID of your structure. However, you may get a message saying your structure is not in that database. Here is the documentation on viewing CASTp data in Chimera: http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/castp.html I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. meng@cgl.ucsf.edu UCSF Computer Graphics Lab and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html
participants (3)
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bala
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Elaine Meng
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Miguel Ortiz-Lombardía