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PyMol install & resources. Binaries http://www.lfd.uci.edu/ ~gohlke / pythonlibs / pymol‑1.7.1.0.win32‑py2.7.exe Source code http://www.pymol.org/ Manual http://pymol.sourceforge.net/newman/userman.pdf Wiki http://www.pymolwiki.org/ Tutorial
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PyMolinstall & resources Binaries • http://www.lfd.uci.edu/~gohlke/pythonlibs/ pymol‑1.7.1.0.win32‑py2.7.exe Source code • http://www.pymol.org/ Manual • http://pymol.sourceforge.net/newman/userman.pdf Wiki • http://www.pymolwiki.org/ Tutorial • http://www.pymolwiki.org/index.php/Practical_Pymol_for_Beginners • http://ihome.cuhk.edu.hk/~b102142/pymol/pymol_tutorial.html - 1w2i Python • https://www.python.org/download/releases/2.7.6/ Windows x86 MSI Installer (2.7.6)
L’importanza della forma delle molecole: l’influenza aviaria e lo zanamivir
Structures of influenza A proteins and insights into antiviral drugtargets. Nat Struct Mol Biol. 2010; 17(5): 530–538. zanamivir (yellow) oseltamivir (green) sialic acid (gray)
Active site display • >fetch 3ckz • Press S button • >selectzanamivir, resnzmr • >select pocketatom, 3ckz near_to 5 of zanamivir • show (pocketatom) as surface • select pocketres, byres pocketatom • >residuelist = [] • >iterate pocketres and name CA, residuelist.append((resi, resn)); • >forpair in residuelist: printpair[0], pair[1]
Enzyme Classification Search : EC=* and Ligand Search : Has free ligands=yes and Representative Structures at 100% Sequence Identity