(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 4HX
File name: alatis_output_compound.sdf
|
Formula: C11H22N8O5 Compound mass: 346.3421 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.30
- Compound probability: 0.42
List of identified carbohydrate fragments:
-
C6H7N3O1
Fragment probability: 0.30
Fragment mass: 156.1852
Fragment main chain atoms: [10, 7, 2, 1, 3, 15, 11]
Fragment all atoms: [10, 21, 18, 7, 36, 12, 2, 27, 28, 1, 25, 26, 3, 29, 30, 15, 11]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 4HX | 2HX4 |
| DP9 | 1P6J 1ZZQ 1P6N 1ZZS 1ZZR 1ZZT |
| DP1 | 1ZZU 1Q2O 1P6K 1P6L 1P6H |
| 3HX | 2HX2 2HX3 |
| DP2 | 1RS8 1RS6 |
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.