(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: RI5
File name: alatis_output_compound.sdf
|
Formula: C15H16O6 Compound mass: 292.28330000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.90
List of identified carbohydrate fragments:
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C11H11O5
Fragment probability: 1.00
Fragment mass: 183.13790000000003
Fragment main chain atoms: [13, 15, 12, 20, 10]
Fragment all atoms: [13, 3, 14, 27, 28, 29, 4, 8, 30, 31, 34, 18, 37, 15, 6, 32, 21, 12, 17, 20, 10, 36, 9, 35, 7, 33, 19]
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C12H11O4
Fragment probability: 1.00
Fragment mass: 180.1571
Fragment main chain atoms: [13, 14, 4, 6, 15]
Fragment all atoms: [13, 3, 10, 27, 28, 29, 36, 9, 35, 20, 14, 8, 34, 7, 11, 33, 18, 37, 4, 30, 31, 6, 32, 21, 15, 12, 17]
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C2H3
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [2, 5]
Fragment all atoms: [2, 24, 25, 26, 5]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| RI5 | 6HUG 6HUJ 3RI5 |
| FOK | 1TL7 1AB8 3C14 1CUL 6R4O 1CJU 3C15 1CJK 1U0H 1CJT 1CJV 1CS4 3G82 3C16 |
| 7MI | 5WQG |
| 7DF | 5L1Q |
| M4Y | 6OCH |
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.