Rosetta Holes API

The RosettaHoles API runs the RosettaHoles application (See RosettaHoles for details) on an input PDB file. RosettaHoles is an application which identifies voids in protein structures. It is useful for evaluating the quality of protein designs, among other things.

Command Line Interface

Examples

Run RosettaHoles on an input PDB file

lev engine submit rosetta-holes input.pdb

Flags

  • --pdb-file (str) (Required)
    • Input PDB file - cleaned and/or relaxed (especially for any PDB not originally generated by Rosetta)
    • Prepare a clean PDB using the Clean PDB API
    • You can specify this flag as the first positional argument or with the --pdb-file flag

Python Interface

Examples

Run RosettaHoles on an input PDB file

from engine import EngineClient

client = EngineClient()
client.authorize()

client.submit_rosetta_holes(
    pdb_path="input.pdb"
)

Flags

  • pdb_path (str) (Required)
    • Input PDB file - cleaned and/or relaxed (especially for any PDB not originally generated by Rosetta)
    • Prepare a clean PDB using the Clean PDB API

Outputs

  • *_cavs.pdb
    • PDB file with voids indicated as virtual AToms
    • The file will be prefixed by the file name of the original input pdb.
  • logs.txt
    • Rosetta logs containing a variety of scoring information

Notes

Interpreting Output

The holes in the output PDB are indicated using virtual HETATM records at the end of the PDB file, all of which have the atom name V, the resid CAV and chain Z. The radius of each void in Å is stored in the b-factor column of the PDB file.

The script below can be loaded into pymol to add some useful commands for interacting with the virtualAtoms. In particular the showPacking command will set the radii of all protein atoms to the vdw radius used by Rosetta, and will set the radii of the CAV virtual atoms to the values set in the b-factors.

from pymol import cmd

def useRosettaRadii():
    cmd.alter("element C", "vdw=2.00")
    cmd.alter("element N", "vdw=1.75")
    cmd.alter("element O", "vdw=1.55")
    cmd.alter("element H", "vdw=1.00")
    cmd.alter("element P", "vdw=2.15")
    cmd.alter("element S", "vdw=1.90")
    cmd.alter("element RE", "vdw=1.40")
    cmd.alter("element CU", "vdw=1.40")
    cmd.set("sphere_scale", 1.0)

def expandRadii(delta=1.0, sel='all'):
    for a in cmd.get_model(sel).atom:
        r = float(a.vdw) + float(delta)
        cmd.alter("index "+a.index,'vdw='+str(r))
        cmd.rebuild(sel,"spheres")

def contractRadii(delta=1.0, sel='all'):
    for a in cmd.get_model(sel).atom:
        r = float(a.vdw) - float(delta)
        cmd.alter("index "+a.index,'vdw='+str(r))
        cmd.rebuild(sel,"spheres")

def useTempRadii(sel="all"):
    for ii in range(30):
        radius = "%0.1f"%(float(ii+1)/10)
        cmd.alter(sel+" and b="+radius,"vdw="+radius)
        cmd.rebuild()

def showpacking(sel="all"):
    useRosettaRadii()
    useTempRadii(sel+" and resn CAV")
    cmd.hide('everything', sel+" and resn CAV" )
    cmd.show('spheres', sel+" and resn CAV" )

cmd.extend('useRosettaRadii', useRosettaRadii)
cmd.extend('expandRadii',expandRadii)
cmd.extend('contractRadii',contractRadii)
cmd.extend("useTempRadii",useTempRadii)
cmd.extend("showpacking",showpacking)

References

RosettaHoles Application

Updated: