[phenixbb] Phenix elbow taxol

[Nigel Moriarty]

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 : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov


On Sun, Mar 31, 2019 at 2:12 AM <r.joosten at nki.nl> 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 <georg.mlynek at univie.ac.at> 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-SMILES
>
> 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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