Coloring by Molecular Lipophilicity Potential

Molecular lipophilicity potential (MLP) can be calculated for a protein and shown with surface coloring using the command mlp. The outer-membrane protein CymA allows the diffusion of bulky molecules into the periplasmic space of Klebsiella oxytoca. The image shows CymA (PDB 4d5d chain A) with an α-cyclodextrin molecule (purple) bound at the entry site; a β-cyclodextrin molecule (not visible) is bound inside, near the other end of the pore. The surface coloring ranges from dark goldenrod for the most hydrophobic potentials, through white, to dark cyan for the most hydrophilic. This coloring and the binding of detergent molecules (pink) together help to identify the membrane-embedded portion of the protein. For image setup other than orientation, see the command file mlp.cxc.

Neuraminidase Flowers

Influenza neuraminidase is an enzyme that promotes the spread of influenza virus among host cells. It is the target of oseltamivir and related antiviral drugs. The image shows tetramers of neuraminidase (PDB 3k3a) styled as flowers. Three tetramers are in different shades of pink, with a central metal ion in white and nearby residues in yellow, and a fourth tetramer is colored green to resemble leaves. Each monomer or “petal” is a six-bladed β-propeller. For image setup other than orientation, see the command file flowers.cxc. The Chimera Image Gallery includes a similar image.

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