Hi Aditi,
Actually, lactic acid is already in the PDB and in the CCP4 dictionary. One
((2R)-2-hydroxypropanoic acid) is called LAC, the other one ((2S)-2-hydroxypropanoic acid)
is called 2OP. Just import those residues in Coot using 'Get Monomer'. No need to generate
your own restraint files.
Cheers,
Robbie
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Colin Groom
Sent: Wednesday, July 22, 2015 18:28
To: [log in to unmask]
Subject: Re: [ccp4bb] cif files of sterioisomers
Aditi,
Every published structure of an organic molecule is available to everyone in the Cambridge
Structural Database.
Simply point your laptop, phone or whatever to
http://ccdc.cam.ac.uk and click on Get Structures.
The refcode L-(+)-lactic acid is YILLAG
You can view or download the CIF from this page.
Of course Brandeis, like 1,500 or so institutions worldwide, also has the CSD System
installed locally for your use (I'll PM you helpful contacts there), should you want to
explore structures more fully.
Colin Groom
CCDC
On 22 Jul 2015, at 17:21, Appu kumar <[log in to unmask]> wrote:
I think, just get the coordinate of these two isomers and use the tool albow/readyset from
phenix to get the cif file. ProDrug from CCP4 suit also a good program to think upon for
generating cif file.
On 22 July 2015 at 08:47, Aditi Deshpande <[log in to unmask]> wrote:
Hello,
I was wondering to generate cif files of L-lactic acid and D-lactic acid.
Thanks,
Aditi
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