Prepare a receptor with a cofactor for docking: Difference between revisions
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Latest revision as of 23:37, 28 March 2020
This page is written by Trent E. Balius (FNLCR) on March 28, 2020.
This is for cases where the cofactor does not already have cofactors.
For the receptor, I use Chimera's DOCKprep module to remove solvent, add in missing atoms for residues, and remove alternative side-chains.
I run the blastermaster on the structure without the co factor to protonate the protein with reduce.
python $DOCKBASE/proteins/blastermaster/blastermaster.py --addhOptions=" -HIS -FLIPs " -v
I visualize the protonated receptor and make sure that it seems correct.
I prepare the co-factor in chimera adding the hydrogen to the structure. I then run antechamber on that protonated mol2 file using this csh script:
cat ../GTP_charge/002.cofprep.antechamber.csh
#! /bin/tcsh # setenv AMBERHOME /nfs/soft/amber/amber14 set mountdir = `pwd` set filedir = ${mountdir}/../ set workdir = ${mountdir}/cof rm -rf $workdir; mkdir -p $workdir; cd $workdir set charge = -4 # <--- you need to changes cp $filedir/Q61L_GTP.pdb cof.pdb # <--- you need to changes #cp $workdir/33443.pdb lig.pdb #sed -i 's/<0> /LIG/g' lig1.mol2 $AMBERHOME/bin/antechamber -i cof.pdb -fi pdb -o cof.ante.mol2 -fo mol2 $AMBERHOME/bin/antechamber -i cof.ante.mol2 -fi mol2 -o cof.ante.charge.mol2 -fo mol2 -c bcc -at sybyl -nc ${charge} $AMBERHOME/bin/antechamber -i cof.ante.mol2 -fi mol2 -o cof.ante.pdb -fo pdb $AMBERHOME/bin/antechamber -i cof.ante.charge.mol2 -fi mol2 -o cof.ante.charge.prep -fo prepi $AMBERHOME/bin/parmchk2 -i cof.ante.charge.prep -f prepi -o cof.ante.charge.frcmod
Add the co-factor to the dock parameter files.
Copy the default parameter files from DOCKBASE:
cp $DOCKBASE/proteins/defaults/prot.table.ambcrg.ambH $DOCKBASE/proteins/defaults/amb.crg.oxt .
Here are a python library and a python script that I use to to prepare the files to create amb.crg.oxt and prot.table.ambcrg.ambH for the cofactor
https://github.com/tbalius/teb_scripts_programs/blob/master/zzz.scripts/mol2.py https://github.com/tbalius/teb_scripts_programs/blob/master/zzz.scripts/mol2toDOCK37type.py
Here is how to run the script:
python ${TEB_SCRIPTS_PATH}/zzz.scripts/mol2toDOCK37type.py ../GTP_charge/cof/cof.ante.charge.mol2 temp
Add the parameters generated from mol2toDOCK37type.py
cat temp.prot.table.ambcrg.ambH >> prot.table.ambcrg.ambH cat temp.amb.crg.oxt >> amb.crg.oxt Use a text editor like vim to check the file and remove white space.
rm working/ -rf; mkdir working; cp rec.crg.pdb working; $DOCKBASE/proteins/blastermaster/blastermaster.py --addNOhydrogensflag --chargeFile=`pwd`/amb.crg.oxt --vdwprottable=`pwd`/prot.table.ambcrg.ambH -v