(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: XYM
File name: alatis_output_compound.sdf
|
Formula: C5H6O5S1 Compound mass: 178.1629 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.95
- Compound probability: 0.55
List of identified carbohydrate fragments:
-
C3H3O3
Fragment probability: 0.95
Fragment mass: 87.054
Fragment main chain atoms: [1, 3, 6]
Fragment all atoms: [1, 12, 3, 5, 9, 10, 17, 6, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| XYM | 3ASJ |
| DEI | 2ZTW |
| MTG | 3QSS 1EL9 3AD7 |
| 313 | 3CHG |
| BB9 | 2JQ7 1OLN 2L2Z 2L2X 2MC0 2L2W 2MBZ 5D8H 6U48 2C77 2L2Y 2XJI 1E9W 4HP2 5JBQ 3U6K 1D8T 3CF5 2XJH 3U2Q 4G5G 5W4K 3RQD 3U6B 2ZJP 6MXF 4FN5 |
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.