Hello everybody,
Since there's no BSP forum, I post here hoping someone will get hooked int othe problem.
When sending a docking job of a peptide ligand to a protein receptor, I get an error message. At first I thought it was because my peptide was too long (17 residues). I reduced it to three residues, but still the same error. I also tried some changes in the sdf file, but to no aval. I list the message and include the sdf file.
Greetings,
CM
MESSAGE:
Job Status
Job was finished with error.
An error found in the submitted ligand strucutre.
Please check if the ligand has correct file format and chemical structure.
SDF file:
peptide name
3D
Structure written by MMmdl.
102102 0 0 1 0 999 V2000
48.5027 5.9988 27.4363 C 0 0 0 0 0 0
48.6438 7.5033 27.6665 C 0 0 0 0 0 0
47.6758 8.2403 27.4918 O 0 0 0 0 0 0
47.4613 5.7682 27.1183 H 0 0 0 0 0 0
49.2150 5.6740 26.6452 H 0 0 0 0 0 0
48.7345 5.4538 28.3786 H 0 0 0 0 0 0
49.8520 8.0350 28.0690 N 0 0 0 0 0 0
49.9820 9.4910 28.2900 C 0 0 2 0 0 0
51.4330 9.6780 28.7160 C 0 0 0 0 0 0
51.8490 8.9640 29.6230 O 0 0 0 0 0 0
48.9880 9.9820 29.3800 C 0 0 0 0 0 0
49.0030 11.5060 29.6660 C 0 0 0 0 0 0
47.9900 11.9210 30.7580 C 0 0 0 0 0 0
47.9930 13.4340 31.0680 C 0 0 0 0 0 0
47.0020 13.8030 32.1040 N 0 3 0 0 0 0
49.7930 10.0060 27.3460 H 0 0 0 0 0 0
49.1860 9.4510 30.3140 H 0 0 0 0 0 0
47.9750 9.7000 29.0880 H 0 0 0 0 0 0
48.7880 12.0490 28.7440 H 0 0 0 0 0 0
50.0030 11.8140 29.9770 H 0 0 0 0 0 0
48.2100 11.3640 31.6710 H 0 0 0 0 0 0
46.9890 11.6140 30.4470 H 0 0 0 0 0 0
47.7790 14.0040 30.1620 H 0 0 0 0 0 0
48.9850 13.7430 31.4040 H 0 0 0 0 0 0
47.1920 13.3250 32.9750 H 0 0 0 0 0 0
47.0340 14.8000 32.2770 H 0 0 0 0 0 0
46.0650 13.5690 31.8020 H 0 0 0 0 0 0
52.2120 10.5160 28.0250 N 0 0 0 0 0 0
53.6750 10.4530 28.0370 C 0 0 2 0 0 0
54.2570 11.8700 28.0110 C 0 0 0 0 0 0
53.6460 12.7710 27.4380 O 0 0 0 0 0 0
54.1680 9.6020 26.8390 C 0 0 0 0 0 0
53.4670 8.2610 26.6510 C 0 0 0 0 0 0
52.5920 8.0650 25.5590 C 0 0 0 0 0 0
53.6750 7.2120 27.5720 C 0 0 0 0 0 0
51.9310 6.8310 25.3920 C 0 0 0 0 0 0
53.0100 5.9810 27.4070 C 0 0 0 0 0 0
52.1380 5.7910 26.3180 C 0 0 0 0 0 0
51.8340 11.1710 27.3520 H 0 0 0 0 0 0
54.0190 9.9770 28.9590 H 0 0 0 0 0 0
55.2390 9.4130 26.9450 H 0 0 0 0 0 0
54.0700 10.1780 25.9160 H 0 0 0 0 0 0
52.4490 8.8440 24.8220 H 0 0 0 0 0 0
54.3520 7.3390 28.4060 H 0 0 0 0 0 0
51.3000 6.6650 24.5290 H 0 0 0 0 0 0
53.1950 5.1700 28.0980 H 0 0 0 0 0 0
51.6650 4.8290 26.1680 H 0 0 0 0 0 0
55.4420 12.0500 28.5980 N 0 0 0 0 0 0
56.3260 13.2010 28.4790 C 0 0 2 0 0 0
57.7260 12.6740 28.8250 C 0 0 0 0 0 0
57.8490 11.7980 29.6780 O 0 0 0 0 0 0
55.8400 14.3850 29.3570 C 0 0 0 0 0 0
56.6920 15.6730 29.2590 C 0 0 0 0 0 0
56.1190 16.8300 30.1010 C 0 0 0 0 0 0
56.9340 18.0570 29.9980 N 0 0 0 0 0 0
56.5460 19.3170 30.2530 C 0 0 0 0 0 0
55.3020 19.6000 30.6460 N 0 0 0 0 0 0
57.4330 20.2990 30.1100 N 0 3 0 0 0 0
55.8740 11.2740 29.0880 H 0 0 0 0 0 0
56.3280 13.5140 27.4320 H 0 0 0 0 0 0
55.8040 14.0630 30.4000 H 0 0 0 0 0 0
54.8140 14.6310 29.0820 H 0 0 0 0 0 0
56.7510 15.9840 28.2140 H 0 0 0 0 0 0
57.7140 15.4670 29.5810 H 0 0 0 0 0 0
56.0520 16.5440 31.1520 H 0 0 0 0 0 0
55.1040 17.0470 29.7640 H 0 0 0 0 0 0
57.9140 17.9150 29.7670 H 0 0 0 0 0 0
54.6190 18.8720 30.7860 H 0 0 0 0 0 0
54.9990 20.5450 30.8530 H 0 0 0 0 0 0
58.4110 20.0690 29.8770 H 0 0 0 0 0 0
57.2210 21.2780 30.2490 H 0 0 0 0 0 0
58.7750 13.1830 28.1790 N 0 0 0 0 0 0
60.1720 12.8870 28.4770 C 0 0 2 0 0 0
60.9290 14.1820 28.1680 C 0 0 0 0 0 0
60.6150 14.8330 27.1720 O 0 0 0 0 0 0
60.6340 11.6340 27.6920 C 0 0 0 0 0 0
61.9830 11.0420 28.1460 C 0 0 0 0 0 0
62.3480 9.7560 27.3740 C 0 0 0 0 0 0
63.3510 8.9350 28.0830 N 0 0 0 0 0 0
63.9770 7.8450 27.6060 C 0 0 0 0 0 0
63.7600 7.4200 26.3570 N 0 0 0 0 0 0
64.8280 7.1730 28.3860 N 0 3 0 0 0 0
58.6440 13.9060 27.4820 H 0 0 0 0 0 0
60.2630 12.6890 29.5480 H 0 0 0 0 0 0
60.6780 11.8680 26.6270 H 0 0 0 0 0 0
59.8740 10.8570 27.7960 H 0 0 0 0 0 0
61.9330 10.8340 29.2160 H 0 0 0 0 0 0
62.7700 11.7850 28.0110 H 0 0 0 0 0 0
62.7100 10.0110 26.3770 H 0 0 0 0 0 0
61.4600 9.1350 27.2400 H 0 0 0 0 0 0
63.4930 9.2010 29.0500 H 0 0 0 0 0 0
63.1100 7.8910 25.7450 H 0 0 0 0 0 0
64.2040 6.5940 25.9720 H 0 0 0 0 0 0
65.0090 7.4250 29.3500 H 0 0 0 0 0 0
65.3040 6.3340 28.0730 H 0 0 0 0 0 0
62.2067 14.0881 29.8033 H 0 0 0 0 0 0
61.9492 14.6220 28.9865 N 0 0 0 0 0 0
62.6540 15.8563 28.6717 C 0 0 0 0 0 0
62.2227 16.2883 27.7410 H 0 0 0 0 0 0
62.5395 16.5792 29.5102 H 0 0 0 0 0 0
63.7361 15.6439 28.5216 H 0 0 0 0 0 0
50.6475 7.4294 28.2126 H 0 0 0 0 0 0
1 2 1 0 0 0
1 4 1 0 0 0
1 5 1 0 0 0
1 6 1 0 0 0
2 3 2 0 0 0
2 7 1 0 0 0
7 8 1 0 0 0
7102 1 0 0 0
8 9 1 0 0 0
8 11 1 0 0 0
8 16 1 0 0 0
9 10 2 0 0 0
9 28 1 0 0 0
11 12 1 0 0 0
11 17 1 0 0 0
11 18 1 0 0 0
12 13 1 0 0 0
12 19 1 0 0 0
12 20 1 0 0 0
13 14 1 0 0 0
13 21 1 0 0 0
13 22 1 0 0 0
14 15 1 0 0 0
14 23 1 0 0 0
14 24 1 0 0 0
15 25 1 0 0 0
15 26 1 0 0 0
15 27 1 0 0 0
28 29 1 0 0 0
28 39 1 0 0 0
29 30 1 0 0 0
29 32 1 0 0 0
29 40 1 0 0 0
30 31 2 0 0 0
30 48 1 0 0 0
32 33 1 0 0 0
32 41 1 0 0 0
32 42 1 0 0 0
33 34 2 0 0 0
33 35 1 0 0 0
34 36 1 0 0 0
34 43 1 0 0 0
35 37 2 0 0 0
35 44 1 0 0 0
36 38 2 0 0 0
36 45 1 0 0 0
37 38 1 0 0 0
37 46 1 0 0 0
38 47 1 0 0 0
48 49 1 0 0 0
48 59 1 0 0 0
49 50 1 0 0 0
49 52 1 0 0 0
49 60 1 0 0 0
50 51 2 0 0 0
50 72 1 0 0 0
52 53 1 0 0 0
52 61 1 0 0 0
52 62 1 0 0 0
53 54 1 0 0 0
53 63 1 0 0 0
53 64 1 0 0 0
54 55 1 0 0 0
54 65 1 0 0 0
54 66 1 0 0 0
55 56 1 0 0 0
55 67 1 0 0 0
56 57 1 0 0 0
56 58 2 0 0 0
57 68 1 0 0 0
57 69 1 0 0 0
58 70 1 0 0 0
58 71 1 0 0 0
72 73 1 0 0 0
72 83 1 0 0 0
73 74 1 0 0 0
73 76 1 0 0 0
73 84 1 0 0 0
74 75 2 0 0 0
74 97 1 0 0 0
76 77 1 0 0 0
76 85 1 0 0 0
76 86 1 0 0 0
77 78 1 0 0 0
77 87 1 0 0 0
77 88 1 0 0 0
78 79 1 0 0 0
78 89 1 0 0 0
78 90 1 0 0 0
79 80 1 0 0 0
79 91 1 0 0 0
80 81 1 0 0 0
80 82 2 0 0 0
81 92 1 0 0 0
81 93 1 0 0 0
82 94 1 0 0 0
82 95 1 0 0 0
96 97 1 0 0 0
97 98 1 0 0 0
98 99 1 0 0 0
98100 1 0 0 0
98101 1 0 0 0
M CHG 3 15 1 58 1 82 1
M END
>
peptide name.1
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peptide name
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1
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1
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1
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1
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1
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1
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11
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