[buster-discuss] amide bond restraints

wtempel wtempel at gmail.com
Mon Apr 11 22:01:05 CEST 2016


Dear colleagues,
I would like to restrain the amide bonds within an oligo peptide that
contains several “non-standard” amino acids, such as ELY (NZ,NZ-diethyl
lysine) and a C-terminal 5R5 (serine methyl ester). In addition, the
peptide is N-terminally p-t-butyl-benzoyl (5R0) protected, as seen, for
example, in PDB entry 5EQ0
<http://www.rcsb.org/pdb/explore/explore.do?structureId=5EQ0>. I have
prepared restraints for residues 5R0, 5R5, ELY. I found the tutorial on
covalently bound modifiers
<https://www.globalphasing.com/buster/wiki/index.cgi?GradeCovalentTutorial>
covers modifications at side chains of standard amino acid residues and
therefore does not quite capture my use case. Any suggestions?
Thank you in advance.
Wolfram Tempel
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