Colorbydisplacement

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Type Python Script
Download colorbydisplacement.py
Author(s) Troels E. Linnet
License BSD
This code has been put under version control in the project Pymol-script-repo

Contents

Introduction

This script allows you to color two structures by distance displacement between an Open and Closed form of a protein, as calculated by PyMol's internal distance command. The pairwise distance is calculated between all-atoms. The distance displacement values are stored as B-factors of these residues, which are colored by a rainbow color spectrum, with blue specifying minimum and red indicating maximum.

Do keep in mind, all original B-factors values are overwritten!

There exist one version.
ColorByDisplacementAll is between All atoms in residues and is quite slow => 3-5 mins for a run. Ideal for sticks representation.

You have to specify which residues should be used in the alignment procedure, or it will take all residues as standard

V.2 is implemented the 2011.01.06 - Due to a bug in coloring.

Bug in code

A bug in the boolean operator of the spectrum command has been found. This versions work for version 1.3 Educational product.
For other versions of pymol, try to change (comment/uncomment) the cmd.spectrum line. The other spectrum line works for Open-Source PyMOL 1.2r3pre, Incentive product

Examples

ColorByDisplacementAll O5NT, C5NT, super1=resi 26-355, super2=resi 26-355, doColor=t, doAlign=t
 
ColorByDisplacementAll O5NT, C5NT, super1=resi 26-355, super2=resi 26-355, doColor=t, doAlign=t, AlignedWhite='no'

Dark blue is low displacement, higher displacements are in orange/yellow/red.
Residues used for alignment is colored white. Can be turned off in top of algorithm. Residues not in both pdb files is colored black

Example 1

Download: examples/colorbydisplacement_1.pml
This code has been put under version control in the project Pymol-script-repo
reinitialize
import colorbydisplacement
 
fetch 1HP1, async=0
fetch 1HPU, async=0
 
hide everything
### Select asymmetric units from pdb file
create O5NT, /1HP1//A
create C5NT, /1HPU//C
delete 1HP1
delete 1HPU
 
show cartoon, O5NT
show cartoon, C5NT
 
ColorByDisplacementAll O5NT, C5NT, super1=resi 26-355, super2=resi 26-355, doColor=t, doAlign=t
 
set_view (\
     0.094686687,   -0.390707940,    0.915631354,\
     0.809000611,   -0.505792081,   -0.299485058,\
     0.580131471,    0.769104064,    0.268191338,\
     0.000000000,    0.000000000, -280.940521240,\
    26.240486145,   46.146961212,   21.702068329,\
   231.830673218,  330.050415039,  -20.000000000 )
 
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