Dear RG members,
I have been trying to view a docked structure in discovery studio and im failing. I used pyrx to dock a metal complex and a protein, converted the results to pdb format, and used discovery studio to view the docked structure.
Its all good, but when i try to generate 2d structure i get an error msg stating "invalid selection for 2d ligand". I checked the ligand preferences. It seems fine. Herewith I have attached the pics of error msg and the Ligand definition.I have tried 1.changing the no.of atoms, 2.has localized bond (checked and unchecked). Kindly let me know what I am missing? :)
Thank you all for your time.
Hi Arthi, refer to this thread: https://www.researchgate.net/post/Hello_how_can_I_get_the_2D_diagram_of_the_receptor_ligand_complex_using_discovery_studio_45
Hello,
In your PDF error message is not readable, Can you send me your docked ligand core file (like .pdb or .pdbqt)?
Arthi Sivashanmugam
When you use Pyrx, it is similar to AutoDock vina, you might not get the direct docked complex file. Before using it on Discovery Studio, open the docked complex .pdb file in note and verify if you have both protein and drug in it.
Thankyou Thirumal kumar and Rajesh Pal I read the thread already, the error is not solved yet :) , and converted the pdbqt to pdb format before opening it on DSV. I get this error only with the co-ordination complex, and not with organic compounds.
Tarosh Patel Thank you very much! I have sent the file in the private window. :)
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Atomic, Molecular and Optical Physics
- Atoms