(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: SAA
File name: alatis_output_compound.sdf
|
Formula: C9H10O3 Compound mass: 166.17350000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.54
- Compound probability: 0.75
List of identified carbohydrate fragments:
-
C6H7O3
Fragment probability: 0.54
Fragment mass: 84.07320000000001
Fragment main chain atoms: [8, 9, 1]
Fragment all atoms: [8, 10, 11, 21, 9, 7, 5, 6, 19, 20, 12, 22, 1, 13, 14, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| SMN | 1MDL 3TTE 6A0V 5ZZR 4P56 |
| SAA | |
| APG | 1MNS 1MRA 1DTN 1MDR |
| RMN | 5ZZX 1MCZ 1MDL 4P56 3ZGJ |
| 0UT | 4HNC |
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.