(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TXA
File name: alatis_output_compound.sdf
|
Formula: C15H21N6O11P1 Compound mass: 492.3337999999998 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.67
List of identified carbohydrate fragments:
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C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [9, 10, 13, 31, 6]
Fragment all atoms: [9, 44, 23, 51, 10, 45, 24, 52, 13, 46, 21, 31, 6, 42, 2, 37, 38, 30]
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C6H9N1O6
Fragment probability: 0.90
Fragment mass: 270.1104
Fragment main chain atoms: [2, 30, 33, 32, 15, 20, 7, 14]
Fragment all atoms: [2, 37, 38, 30, 33, 32, 15, 27, 20, 7, 43, 5, 41, 1, 34, 35, 36, 22, 50, 14, 25, 26, 53]
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C4H7N1O3
Fragment probability: 0.72
Fragment mass: 118.11090000000002
Fragment main chain atoms: [14, 7, 5, 1]
Fragment all atoms: [14, 25, 26, 53, 7, 43, 20, 5, 41, 22, 50, 1, 34, 35, 36]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TXA | 4E1B |
| CA0 | 3VER 3VEX 3TSQ |
| 8LQ | 6HDY |
| PAJ | 1N2H 1N2I 3AG6 |
| 8LH | 6HDX |
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.