(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: YT4
File name: alatis_output_compound.sdf
|
Formula: C12H15N1O4S1 Compound mass: 269.3162000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.78
List of identified carbohydrate fragments:
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C8H7N1O4
Fragment probability: 0.44
Fragment mass: 156.1159
Fragment main chain atoms: [7, 17, 12, 13, 10, 11]
Fragment all atoms: [7, 27, 28, 9, 5, 6, 25, 26, 17, 12, 15, 13, 10, 31, 8, 29, 30, 11, 14, 16]
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C9H10N1O4
Fragment probability: 0.47
Fragment mass: 171.1503
Fragment main chain atoms: [7, 17, 12, 13, 10, 11, 16, 1]
Fragment all atoms: [7, 27, 28, 9, 5, 6, 25, 26, 17, 12, 15, 13, 10, 31, 8, 29, 30, 11, 14, 16, 1, 19, 20, 21]
-
C4H6N1O2
Fragment probability: 0.56
Fragment mass: 71.07770000000001
Fragment main chain atoms: [11, 16, 1]
Fragment all atoms: [11, 10, 31, 8, 29, 30, 13, 14, 16, 1, 19, 20, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| YT4 | 5ZJ1 |
| BBL | 2H6M 2H9H 2A4O 2HAL 1ESB 2CXV |
| MP2 | 2FU9 |
| 959 | 3D62 |
| NX6 | 3QH1 5WR3 5WR2 3QH5 4UUA 5WR6 5WR5 |
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.