Dear ccp4bb,
Another easy method to find and/or generate ligands is via the smiles code:
Wikipedia has smiles codes for many compounds:
http://en.wikipedia.org/wiki/Para-Nitrophenylphosphate
look up the smiles code:
smiles: C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O
You can now generate the cif file with phenix.elbow
$ phenix.elbow smiles="C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O"
At the PDB select ->ligand and enter the smiles code.
select the exact match if it exists.
The smiles code will also help you search for similar molecules
Enrico.
On Thu, 02 Oct 2014 15:45:36 +0200, Faisal Tarique
<[email protected]> wrote:
Thank you every one..
On Thu, Oct 2, 2014 at 5:27 PM, Robbie Joosten
<[email protected]>
wrote:
Hi Faisal,
You can also look in LigandExpo http://ligand-expo.rcsb.org/index.html
If you don't find a result immediately, you can also search by formula,
even
without hydrogens.
Cheers,
Robbie
> -----Original Message-----
> From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of
> Paul Emsley
> Sent: Thursday, October 02, 2014 13:31
> To: [email protected]
> Subject: Re: [ccp4bb] 3 letter code
>
> On 02/10/14 11:50, Faisal Tarique wrote:
> >
> >
> > I request you to please tell me the 3 letter code for p nitrophenyl
> > phosphate..
> >
>
> No. But here's how to find it yourself:
>
> Go to rcsb.org
> "nitrophenyl phosphate" -> Search
> Top hit in "Chemical Name" table.
>
> or similarly File -> Search Monomer Library in Coot.
>
> Paul.
--
Enrico A. Stura D.Phil. (Oxon) , Tel: 33 (0)1 69 08 4302 Office
Room 19, Bat.152, Tel: 33 (0)1 69 08 9449 Lab
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