phenix elbow: is similar compound helpful to create restraint for new ligand?
Hello Phenix users, I have tetrabutylphosphonium in my crystal. I found a similar compound tetrabutylammonium (PDB residue name TBA) which are found in several PDB entries. Usually I draw the new compound in 2-D format and convert to 3D and then create restrain files. In this case, considering N and P are very similar, will the TBS be helpful for elbow to generate restrains for tetrabutylphosphonium? Thanks Rongjin Guan
Rongjin
You can do
phenix.elbow --chemical-component=TBA
to get a restraints file. Then you can use
phenix.reel TBA.cif
to edit the file and change the element. You can then save a restraints and
PDB file for your future needs.
Nigel
On Tue, Jun 11, 2013 at 8:45 AM, Rongjin
Hello Phenix users,
I have tetrabutylphosphonium in my crystal. I found a similar compound tetrabutylammonium (PDB residue name TBA) which are found in several PDB entries.
Usually I draw the new compound in 2-D format and convert to 3D and then create restrain files. In this case, considering N and P are very similar, will the TBS be helpful for elbow to generate restrains for tetrabutylphosphonium?
Thanks
Rongjin Guan
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participants (2)
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Nigel Moriarty -
Rongjin