Modeller
If you want to use this structure as a template for modelisation with Modeller, you can use the following sequence to build the alignment file "*.ali".
To avoid the classical Modeller error :
'Number of residues in the alignment and pdb files are different'(see FAQ n°17),
the missing residues, non-classical amino-acids, and sequence gaps have been replaced by a "X" symbol.
1) align this sequence with your sequence to modelised;
2) replace the "X" by "-" in the obtained alignement, then build your "*.ali" file;
3) use Modeller to make your models;
4) And finally use the following information found in the PDB to add this PTM in your models (see FAQ n°8 & 9 and this archive of Modeller usage).
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This structure was solved By NMR. The PDB records below correspond to the MODEL 1.
MODRES 2KWO SAC B 1 SER N-ACETYL-SERINE LINK C SAC B 1 N GLY B 2 1555 1555 1.33 HETATM 1 C1A SAC B 1 6.398 5.235 -0.718 1.00 0.00 C HETATM 2 C2A SAC B 1 7.559 4.950 -1.677 1.00 0.00 C HETATM 3 OAC SAC B 1 5.533 6.045 -1.055 1.00 0.00 O HETATM 4 N SAC B 1 6.323 4.561 0.427 1.00 0.00 N HETATM 5 CA SAC B 1 5.113 4.593 1.247 1.00 0.00 C HETATM 6 C SAC B 1 4.872 5.995 1.794 1.00 0.00 C HETATM 7 O SAC B 1 5.788 6.817 1.842 1.00 0.00 O HETATM 8 CB SAC B 1 5.211 3.584 2.395 1.00 0.00 C HETATM 9 OG SAC B 1 4.223 3.832 3.379 1.00 0.00 O HETATM 10 H1 SAC B 1 7.035 3.926 0.654 1.00 0.00 H HETATM 11 H2A1 SAC B 1 7.359 5.415 -2.632 1.00 0.00 H HETATM 12 H2A2 SAC B 1 7.663 3.885 -1.810 1.00 0.00 H HETATM 13 H2A3 SAC B 1 8.472 5.353 -1.267 1.00 0.00 H HETATM 14 HA SAC B 1 4.278 4.323 0.614 1.00 0.00 H HETATM 15 HB2 SAC B 1 5.068 2.587 2.007 1.00 0.00 H HETATM 16 HB3 SAC B 1 6.185 3.653 2.853 1.00 0.00 H HETATM 17 HG SAC B 1 4.040 3.022 3.861 1.00 0.00 H
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