Re: [phenixbb] Phenix elbow taxol

Ahmed Taxol is quite tricky so using the chemical components option is a choice that provides more information than the SMILES. phenix.elbow --chemical_components=TA1 I have attached the files. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : [email protected] Fax : 510-486-5909 Web : CCI.LBL.gov On Sun, Mar 31, 2019 at 2:12 AM wrote:

Before you make restraints yourself, check whether it is already in the dictionary. The name should be TA1 ( http://ligand-expo.rcsb.org/reports/T/TA1/index.html).

Cheers, Robbie

On 31 Mar 2019 10:45, Georg Mlynek wrote:

Dear Ahmad, one way is to use the smiles string. If taxol if also named Paclitaxel then here it is:

https://pubchem.ncbi.nlm.nih.gov/compound/paclitaxel#section=Canonical-SMILE...

Then just watch this video on phenix.elbow

https://www.youtube.com/watch?v=8qVYTUVKlbQ

Br, Georg.

On 31.03.19 08:08, Ahmad Khalifa wrote: How can I generate restraint files for taxol?

I attached my taxol.pdb for reference.

Thanks.

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