(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 5CA
File name: alatis_output_compound.sdf
|
Formula: C13H19N7O7S2 Compound mass: 449.46189999999996 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.34
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [8, 9, 13, 27, 6]
Fragment all atoms: [8, 38, 21, 46, 9, 39, 22, 47, 13, 40, 20, 27, 6, 37, 1, 30, 31, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 5CA | 2I4N 3C8Z 1NJ1 2Z0X |
| A5A | 5KNN 5FD8 3WQY 2Z0K 2ZZG 4JVO 3HXU 3HXZ 2ZTG 4EQG 3WQZ 4XEO 6AKD 1NJ6 4XEM |
| 53H | 3COY |
| VMS | 1WK8 |
| 54H | 3COZ |
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.