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I need some help for using pHDock applications(histidine protonation / pH-dependent binding)

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I need some help for using pHDock applications(histidine protonation / pH-dependent binding)
#1

Hi everyone

I'm beginner of ROSETTA/Linux commandline, so please explain problems easily

I can model protonated histidine residue(HIS_P?) by docking_prepack application

mkdir pre_pHDock_5.0

docking_prepack_protocol.static.linuxgccrelease  \
-s Y29Hbr/3qwq_D1_prep_0001_Y29H_br_0001.pdb \
-dock_ppk \
-pH:pH_mode -pH:value_pH 5.0 \
-ex1 -ex2aro \
-score:weights pH_standard.wts \
-out:path:all ./pre_pHDock_5.0 

But when I execute docking_protocol application, my protonated histidine(HIS_P) goes back to normal histidine(HIS)

mkdir pHDock_5.0_fix

docking_protocol.static.linuxgccrelease  \
-s pre_pHDock_5.0/3qwq_D1_prep_0001_Y29H_br_0001_0001.pdb \
-partners A_B \
-pH:pH_mode -value_pH 5.0 \
-keep_input_protonation_state \
-docking_local_refine \
-ex1 -ex2aro \
-nstruct 50 \
-out:path:all ./pHDock_5.0_fix

what is my problems and how can I solve them :(

Category: 
Post Situation: 
Tue, 2020-09-22 18:40
leygkn

Umm... 

I can model protonated histidine docikng via score option (from pKa)

I will test other proteins and update this post

docking_protocol.static.linuxgccrelease  \
-s Y29Hbr/3qwq_D1_prep_0001_Y29H_br_0001.pdb \
-partners A_B \
-pH:pH_mode -value_pH 5.0 \
-docking_local_refine \
-ex1 -ex2aro \
-nstruct 10 \
-score:weights pH_standard.wts \
-out:path:all ./pHDock_5.0_np

 

Tue, 2020-09-22 22:46
leygkn