(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 6S2
File name: alatis_output_compound.sdf
|
Formula: C9H17N1O9S1 Compound mass: 315.29690000000016 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.75
List of identified carbohydrate fragments:
-
C8H13N1O6
Fragment probability: 1.00
Fragment mass: 219.19140000000002
Fragment main chain atoms: [8, 7, 5, 19, 9, 6, 4, 34, 1, 10, 11, 13, 32, 36, 12, 31, 35]
Fragment all atoms: [8, 7, 5, 29, 3, 27, 28, 18, 19, 9, 33, 17, 6, 30, 4, 34, 1, 21, 22, 23, 10, 11, 13, 32, 36, 12, 31, 35]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6S2 | 4Y1Y 4Y1X 4Y26 |
| NGS | 4UO7 3ZNL 4KRV 3ZNK 4CZ0 4N62 4A2M 4UNY 4UNZ 5BO9 4UO8 1KES |
| NG6 | 1HMW 3ANK 1OJN 5GX7 1OJP |
| NGY | 2ERM 5GWF 3UAN |
| 8EX | 5XS8 |
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.