(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: GPP
File name: alatis_output_compound.sdf
|
Formula: C10H20O7P2 Compound mass: 314.20840000000015 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.58
List of identified carbohydrate fragments:
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C2H3O1
Fragment probability: 0.62
Fragment mass: 55.0552
Fragment main chain atoms: [8, 7]
Fragment all atoms: [8, 35, 36, 16, 7, 34]
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C2H3
Fragment probability: 0.38
Fragment mass: 55.098099999999995
Fragment main chain atoms: [1, 9]
Fragment all atoms: [1, 20, 21, 22, 9]
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C2H3
Fragment probability: 0.38
Fragment mass: 55.098099999999995
Fragment main chain atoms: [2, 9]
Fragment all atoms: [2, 23, 24, 25, 9]
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C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [3, 10]
Fragment all atoms: [3, 26, 27, 28, 10]
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C4H5
Fragment probability: 0.31
Fragment mass: 69.1246
Fragment main chain atoms: [5, 9]
Fragment all atoms: [5, 31, 4, 29, 30, 6, 32, 33, 9]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| GPP | 5GP0 3VC2 5B03 4F86 5XK8 1UBW 1H48 3KRP 2VG3 1W55 2VG0 1ZCW 6PGN 3ERN 3ZMC 5B00 4TQ3 3FBA 2E8X 3ELC 3EOR 1YQN 2AMT 1W57 1H47 3ESJ 3ZOU 4K7T 2GZL |
| GRG | 1N4S 3PZ2 3CC9 2Q80 2E8V 3PH7 4OPD 1N4P 4OPU 4OPG 2Z4V 3DRA 4OPT 3DST 4OPI 1O1R 2J1P |
| ZTP | 3TFL 3TEP 2XXQ 3TEL |
| VTP | 4DE9 |
| 2DE | 3AQC |
Citation:
- Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y
Disclaimer:
- The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.