Hi Guys, I just want to make aware that apart form PRODRG etc there exist also PURY server http://pury.ijs.si/, which offers a possibility to create restraints for heteromolecules. It accepts PDB files, smiles format. Alternatively JME editor can be used to draw your compound.
PURY: a database of geometric restraints of hetero compounds for refinement in complexes with macromolecular structures Miha Andrejasˇicˇ, Jure Prazˇnikar and Dusˇan Turk Acta Cryst. (2008). D64, 1093–1109) Its parameters are extracted from CSD. Its unlimited use is restrained to the CSD license holders, whereas for a small number of downloads its use is not restrained. dusan Dr. Dusan Turk, Assoc. Prof. Head of Structural Biology Group Head of Centre for Protein and Structure Production Centre of excellence for Integrated Approaches in Chemistry and Biology of Proteins, Scientific Director Professor of Structural Biology at IPS "Jozef Stefan" e-mail: dusan.t...@ijs.si http://bio.ijs.si/sbl/ phone: +386 1 477 3857 Dept. of Biochem.& Mol.& Struct. Biol. fax: +386 1 477 3984 Jozef Stefan Institute Jamova 39, 1 000 Ljubljana,Slovenia Skype: dusan.turk (voice over internet: www.skype.com
