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keep ATP in the kinase-peptide structure while docking

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keep ATP in the kinase-peptide structure while docking
#1

Hi,

i'm trying to dock a peptide into kinase. It's very important to keep ATP molecule in the kinase ortherwise some peptide simulation model will occupy ATP's position.

But the flexpepdock will remove all not aminoacid molecules. I was wondering is there any way I can do that ? Or an alternative module on Rosetta? 

Thank you!

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Fri, 2017-11-10 04:04
ziqi1234