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the missing residues, non-classical amino-acids, and sequence gaps have been replaced by a "X" symbol.
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ETHTFNWTTGWDYRNVDGLKSRPVITCNGQFPWPDITVNKGDRVQIYLTNGMNNTNTSMHFHGLFQNGTASMDGVPFLTQCPIAPGSTMLYNFTVDYNVGTYWYHSHTDGQYEDGMKGLFIIKDDSFPYDYDEELSLSLSEWYHDLVTDLTKSFMSVYNPTGAEPIPQNLIVNNTMNLTWEVQPDTTYLLRIVNVGGFVSQYFWIEDHEMTVVEIDGITTEKNVTDMLYITVAQRYTVLVHTKNDTDKNFAIMQKFDDTMLDVIPSDLQLNATSYMVYNKTAALPTQNYVDSIDNFLDDFYLQPYEKEAIYGEPDHVITVDVVMDNLKNGVNYAFFNNITYTAPKVPTLMTVLSSGDQANNSEIYGSNTHTFILEKDEIVEIVLNNQDTGTHPFHLHGHAFQTIQRDRTYDDALGEVPHSFDPDNHPAFPEYPMRRDTLYVRPQSNFVIRFKADNPGVWFFHCHIEWHLLQGLGLVLVEDPFGIQDAHSQQLSENHLEVCQSCSVATEGNAAANTLDLTDLTGENVQHAXXXXX
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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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MODRES 1ZPU ASN C 292 ASN GLYCOSYLATION SITE SHEET 2 P 5 ASN C 292 VAL C 298 1 O TYR C 296 N TRP C 201 LINK ND2 ASN C 292 C1 NAG X 1 1555 1555 1.47 ATOM 10697 N ASN C 292 49.673 124.790 99.450 1.00 69.40 N ATOM 10698 CA ASN C 292 49.517 123.474 98.871 1.00 69.42 C ATOM 10699 C ASN C 292 50.688 122.546 99.138 1.00 69.09 C ATOM 10700 O ASN C 292 51.830 122.967 99.134 1.00 69.43 O ATOM 10701 CB ASN C 292 49.082 123.532 97.394 1.00 69.94 C ATOM 10702 CG ASN C 292 49.687 124.688 96.625 1.00 70.17 C ATOM 10703 OD1 ASN C 292 50.874 124.650 96.322 1.00 72.74 O ATOM 10704 ND2 ASN C 292 48.861 125.701 96.255 1.00 69.41 N CAVEAT 4 1ZPU CHIRALITY AT ATOM C1 NAG X 1 HAS WRONG CHIRALITY AT ATOM C1 LINK O4 NAG X 1 C1 NAG X 2 1555 1555 1.45 HETATM26403 C1 NAG X 1 49.179 126.251 94.929 1.00 66.95 C HETATM26404 C2 NAG X 1 50.216 127.120 94.213 1.00 64.71 C HETATM26405 C3 NAG X 1 49.585 128.051 93.172 1.00 65.31 C HETATM26406 C4 NAG X 1 48.786 127.248 92.153 1.00 66.09 C HETATM26407 C5 NAG X 1 47.780 126.437 92.979 1.00 66.03 C HETATM26408 C6 NAG X 1 46.822 125.593 92.141 1.00 64.99 C HETATM26409 C7 NAG X 1 52.336 127.985 95.070 1.00 63.17 C HETATM26410 C8 NAG X 1 53.175 126.873 94.497 1.00 62.83 C HETATM26411 N2 NAG X 1 51.002 127.879 95.158 1.00 63.64 N HETATM26412 O3 NAG X 1 50.579 128.795 92.505 1.00 64.42 O HETATM26413 O4 NAG X 1 48.176 128.128 91.223 1.00 68.10 O HETATM26414 O5 NAG X 1 48.490 125.585 93.878 1.00 67.57 O HETATM26415 O6 NAG X 1 47.564 124.748 91.294 1.00 64.63 O HETATM26416 O7 NAG X 1 52.914 128.984 95.454 1.00 62.03 O LINK O4 NAG X 2 C1 BMA X 3 1555 1555 1.45 HETATM26417 C1 NAG X 2 48.491 127.875 89.833 1.00 69.80 C HETATM26418 C2 NAG X 2 47.321 128.373 88.991 1.00 70.08 C HETATM26419 C3 NAG X 2 47.550 128.166 87.494 1.00 71.74 C HETATM26420 C4 NAG X 2 48.853 128.826 87.055 1.00 73.35 C HETATM26421 C5 NAG X 2 49.995 128.414 88.000 1.00 73.23 C HETATM26422 C6 NAG X 2 51.237 129.258 87.734 1.00 74.21 C HETATM26423 C7 NAG X 2 45.096 128.455 89.947 1.00 69.71 C HETATM26424 C8 NAG X 2 43.745 127.808 90.016 1.00 68.49 C HETATM26425 N2 NAG X 2 46.081 127.751 89.392 1.00 69.82 N HETATM26426 O3 NAG X 2 46.479 128.738 86.778 1.00 71.00 O HETATM26427 O4 NAG X 2 49.137 128.475 85.709 1.00 76.13 O HETATM26428 O5 NAG X 2 49.665 128.543 89.387 1.00 71.70 O HETATM26429 O6 NAG X 2 52.268 128.806 88.587 1.00 75.69 O HETATM26430 O7 NAG X 2 45.261 129.583 90.404 1.00 70.56 O HETATM26431 C1 BMA X 3 48.789 129.554 84.809 1.00 78.20 C HETATM26432 C2 BMA X 3 49.894 129.839 83.784 1.00 79.08 C HETATM26433 C3 BMA X 3 49.491 130.964 82.825 1.00 80.15 C HETATM26434 C4 BMA X 3 48.054 130.811 82.291 1.00 80.62 C HETATM26435 C5 BMA X 3 47.084 130.491 83.447 1.00 80.81 C HETATM26436 C6 BMA X 3 45.599 130.336 83.051 1.00 81.49 C HETATM26437 O2 BMA X 3 50.200 128.689 83.024 1.00 79.18 O HETATM26438 O3 BMA X 3 50.426 130.994 81.765 1.00 80.01 O HETATM26439 O4 BMA X 3 47.640 131.977 81.594 1.00 80.84 O HETATM26440 O5 BMA X 3 47.550 129.341 84.151 1.00 79.54 O HETATM26441 O6 BMA X 3 45.379 130.227 81.652 1.00 82.53 O
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