<div dir="ltr">Ahmed<div><br></div><div>Taxol is quite tricky so using the chemical components option is a choice that provides more information than the SMILES.</div><div><br></div><div>phenix.elbow --chemical_components=TA1</div><div><br></div><div>I have attached the files.</div><div><br clear="all"><div><div dir="ltr" class="m_6799418734004466864gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr">Cheers<div><br></div><div>Nigel<div><br></div><div>---</div><div>Nigel W. Moriarty<br>Building 33R0349, Molecular Biophysics and Integrated Bioimaging</div><div>Lawrence Berkeley National Laboratory<br>Berkeley, CA 94720-8235<br>Phone : 510-486-5709 Email : NWMoriarty@LBL.gov<br>Fax : 510-486-5909 Web : <a href="http://CCI.LBL.gov" target="_blank">CCI.LBL.gov</a></div></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Mar 31, 2019 at 2:12 AM <<a href="mailto:r.joosten@nki.nl" target="_blank">r.joosten@nki.nl</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Before you make restraints yourself, check whether it is already in the dictionary. The name should be TA1 (<a href="http://ligand-expo.rcsb.org/reports/T/TA1/index.html" rel="noreferrer" target="_blank">http://ligand-expo.rcsb.org/reports/T/TA1/index.html</a>).<br>
<br>
Cheers,<br>
Robbie<br>
<br>
On 31 Mar 2019 10:45, Georg Mlynek <<a href="mailto:georg.mlynek@univie.ac.at" target="_blank">georg.mlynek@univie.ac.at</a>> wrote:<br>
<br>
Dear Ahmad, one way is to use the smiles string. If taxol if also named Paclitaxel then here it is:<br>
<br>
<a href="https://pubchem.ncbi.nlm.nih.gov/compound/paclitaxel#section=Canonical-SMILES" rel="noreferrer" target="_blank">https://pubchem.ncbi.nlm.nih.gov/compound/paclitaxel#section=Canonical-SMILES</a><br>
<br>
Then just watch this video on phenix.elbow<br>
<br>
<a href="https://www.youtube.com/watch?v=8qVYTUVKlbQ" rel="noreferrer" target="_blank">https://www.youtube.com/watch?v=8qVYTUVKlbQ</a><br>
<br>
Br, Georg.<br>
<br>
<br>
On 31.03.19 08:08, Ahmad Khalifa wrote:<br>
How can I generate restraint files for taxol?<br>
<br>
I attached my taxol.pdb for reference.<br>
<br>
Thanks.<br>
<br>
<br>
<br>
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