BKS lab Structure preparation: Difference between revisions
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Perparing receptors for docking with DOCK 3 is largely automated using the DOCK Blaster pipeline. However there are some things that may still require manual intervention. | |||
==Preparing cofactors or | |||
==Preparing cofactors or nonstandard residue == | |||
In order to include a cofactor (or nonstandard residue) as part of the receptor, we sould | |||
Adding a cofactor to DOCK | |||
first you need the co-factor to be in the rec.pdb (Actually the rec.crg) so that solvation could be calculated on it. To take care of VDW typing and charges there's a scripts called: | |||
$mud/charge_cofactor.csh that gets as input a mol2 file with very strict mol2 naming | |||
so if you have a LIG.pdb | |||
first do: | |||
file2file.py LZ6.pdb LZ6.mol2 | |||
(file2file is an addon to convert.py (which is supplied by open eye) that is A more stringent on keeping original atom names, and B the only script able to convert to and from test.eel1 format - so if you want to score a native ligand you have to first convert it to test.eel1 using this scripts and than you can use doscoreopt.sh on it!) | |||
following conversion - check atom types with Chimera to see they are accurate and especially MAKE SURE PROTONATION STATE IS CORRECT GOING INTO THIS SCRIPT!!! | |||
the output of | |||
$mud/charge_cofactor.csh LZ6.mol2 LZ6 | |||
is LZ6.prot.table | |||
which you should add the the prot.table in grids and then run: | |||
$mud/prot2crg.py < prot.table.ambcrg.ambH >! amb.crg.oxt | |||
Then: | |||
first run make w/o the co-factor, you can kill it when it starts solvation calculations | |||
modify the prot.table and create amb and now you can also add the coordinates directly to rec.crg - do this and re-make. |
Revision as of 21:20, 2 January 2013
Perparing receptors for docking with DOCK 3 is largely automated using the DOCK Blaster pipeline. However there are some things that may still require manual intervention.
Preparing cofactors or nonstandard residue
In order to include a cofactor (or nonstandard residue) as part of the receptor, we sould Adding a cofactor to DOCK
first you need the co-factor to be in the rec.pdb (Actually the rec.crg) so that solvation could be calculated on it. To take care of VDW typing and charges there's a scripts called:
$mud/charge_cofactor.csh that gets as input a mol2 file with very strict mol2 naming
so if you have a LIG.pdb
first do:
file2file.py LZ6.pdb LZ6.mol2
(file2file is an addon to convert.py (which is supplied by open eye) that is A more stringent on keeping original atom names, and B the only script able to convert to and from test.eel1 format - so if you want to score a native ligand you have to first convert it to test.eel1 using this scripts and than you can use doscoreopt.sh on it!)
following conversion - check atom types with Chimera to see they are accurate and especially MAKE SURE PROTONATION STATE IS CORRECT GOING INTO THIS SCRIPT!!!
the output of
$mud/charge_cofactor.csh LZ6.mol2 LZ6
is LZ6.prot.table
which you should add the the prot.table in grids and then run:
$mud/prot2crg.py < prot.table.ambcrg.ambH >! amb.crg.oxt
Then:
first run make w/o the co-factor, you can kill it when it starts solvation calculations
modify the prot.table and create amb and now you can also add the coordinates directly to rec.crg - do this and re-make.