Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Unacceptable docking poses when docking DNA and small molecule #11

Closed
supernova4869 opened this issue Mar 28, 2024 · 2 comments
Closed

Comments

@supernova4869
Copy link

I tried to dock the small molecule to DNA, but I met the unacceptable docking results, where the small molecule conflicts with the DNA sidechain. Could you please check the reason? Thank you. Here is my command:

./DSDP_redocking/DSDP --protein receptor.pdbqt --ligand GTV.pdbqt --box_min -9.59603 2.856407 -7.972692 --box_max 63.713564 76.166001 65.336902

The related files have been uploaded:
dock.zip

@PKUGaoGroup
Copy link
Owner

I delete the Fe atom in receptor.pdbqt, the problem solved. In addition, it is better to decrease the box size. The present box is too big.

@supernova4869
Copy link
Author

I delete the Fe atom in receptor.pdbqt, the problem solved. In addition, it is better to decrease the box size. The present box is too big.

Thank you. Is there any way to dock with Fe atom?

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants