Spherical coordinates of 3D structure of gene
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2.4 years ago

Does anyone have any code to get the spherical coordinates of the 3D structure of gene(3D structure is in .pdb format)?

gene • 575 views
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a "gene" ? you meant a protein, a RNA, or a DNA ?...

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Not sure what advantage there is to using spherical coordinates over cartesian though...

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2.4 years ago

Perhaps use PyMOL to export Cartesian coordinates from a PDB file or selection within a PDB: https://pymolwiki.org/index.php/Get_Coordinates_I

Maybe this paper will help point you to code to turn Cartesian coordinates into spherical coordinates: https://arxiv.org/abs/1512.00424

In this 2011 paper (Reyes, V.M., 2011), we reported on our efforts at representing spheroprotiens using spherical (ρ, ϕ, θ) coordinates, with the protein centroid as origin, and presented two of its potential applications. Here, we present the Fortran program source codes we used in our procedure, starting with the determination of the protein molecular (geometric) centroid and the transformation of its Cartesian coordinates to spherical coordinates. We also present here the Fortran source codes for the implementation of the two applications we presented in the aforementioned paper, namely, the separation of the protein outer layer (OL) from its iner core (IC), and the identification of protrusions and invaginations on the protein surface.

Once you have rho, phi and theta in some matrix text file, you could perhaps import that into R and use ggplot and its stat_density_2d function to plot phi and theta along x and y axes, and use rho as the heatmap "density" value.

Lots of examples online on how to make that type of plot with sample datasets, which you'd adjust for your particular coordinates.