NAME¶

rigns3d - produces a file of ring-filling triangles from a PDB file

SYNOPSIS¶

rings3d [-bases] [-protein] [-sugars] < infile.pdb > outfile.r3d rings3d searches through a PDB file looking for residues containing 5- or 6-membered rings, then produces a Raster3D output file of ring-filling triangles. rings3d matches residue types from an internal list of residue and atom names. It will fail to find residues not in its list, and fail to recognize atoms with non-standard names.

EXAMPLES¶

render a DNA molecule with the bases filled in:
cat $R3D_LIB/dna.colours dna.pdb | rods -radius 0.05 > temp.1
rings3d -bases < dna.pdb > temp.2
cat temp.1 temp.2 | render -tiff dna.tiff

OPTIONS¶

-bases Fills in purine and pyrimidine rings from A C G T U residues. -protein Fills in sidechain rings of HIS PHE TRP and TYR residues. -sugars [This is the default] Fills in pyranose rings of GAL GLC NAG NGA MAN SIA residues.

BUGS¶

limited residue types The database of residue types should be kept externally, so you don't have to rebuild the program to add a new type. There should be an option to search for ring systems in un-recognized residue types. crinkled planes There should be an option to do a least-squares best plane through supposedly flat rings. Then again, seeing a crease in a "flat" ring may force people to consider whether their planarity restraints are tight enough.

SOURCE¶

anonymous ftp site:
ftp.bmsc.washington.edu web URL:
http://www.bmsc.washington.edu/raster3d/raster3d.html contact:
Ethan A Merritt
Dept of Biological Structure Box 357742
University of Washington, Seattle WA 98195
merritt@u.washington.edu

SEE ALSO¶

Raster3D(l)

AUTHORS¶

Ethan A Merritt. This manual page was written by Nelson A. de Oliveira <naoliv@gmail.com>, for the Debian project (but may be used by others).