Tim says:
It is 'other', but the ChemComp is simply missing (both Acy and Nh3) from
both stable and trunk. Maybe it wasn't checked in or maybe it got wiped
somehow when making a release.
Anyhow, I found the XML files in an old trunk checkout and they are now in
the repository and the updates.
Wayne
On Thu, 10 May 2012, Rasmus Fogh wrote:
> Dear Justin,
>
> Well, we do have Acy (acetic acid). We also have Ace (acetyl group).
> Unfortunately both are of type 'other'. Worse than that, neither has the
> links that would allow you to connect them to an amino acid. That is a side
> effect of creating 7000+ ChemComps automatically from PDB ligands without
> having time to curate them one by one. You can put Ace (recommended) in the
> right spot following the procedure used for making molecules with
> non-standard building blocks (NMR EWKI, Molecule Howtos), and live with the
> fact that the link will not be formally entered. Or you can use ChemBuild to
> make your own version of Acy with teh aoppropriate hooks.
>
> At some point we shall have to go through our ChemComp library and add these
> hooks, otherwise we will be gerting in troiuble with everybody making and
> naming their own varianta. But for now we do not have time.
>
> All the best,
>
> Rasmus
>
> ---------------------------------------------------------------------------
> Dr. Rasmus H. Fogh Email: [log in to unmask]
> Dept. of Biochemistry, University of Cambridge,
> 80 Tennis Court Road, Cambridge CB2 1GA, UK. FAX (01223)766002
>
> On Thu, 10 May 2012, Justin Lecher wrote:
>
>> Hi,
>>
>> I would like to add an Nterminal Acetyl to my sequence.
>>
>> From
>> https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=CCPNMR;4e4f9b30.1103
>> I should simply add Acy as a terminal residue, but analysis doesn't
>> allow this with
>> "Residue code(s) Acy cannot be found for molecule type protein".
>> The terminal shows
>>
>> Cannot find file:
>> Cannot find ChemComp XML file protein, Acy.
>>
>> My mistake or broken? still a wrong url somewhere?
>>
>> Thanks for help,
>>
>> justin
>>
>> --
>> Justin Lecher
>> Institute of Complex Systems
>> ICS-6 Structural Biochemistry
>> Research Centre Juelich
>> 52425 Juelich, Germany
>> phone: +49 2461 61 2117
>>
>>
>>
>
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