(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BUI
File name: alatis_output_compound.sdf
|
Formula: C22H45N3O3 Compound mass: 399.60920000000016 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.32
List of identified carbohydrate fragments:
-
C5H8N2O2
Fragment probability: 0.50
Fragment mass: 173.21229999999994
Fragment main chain atoms: [21, 18, 20, 19, 25, 4]
Fragment all atoms: [21, 27, 26, 18, 67, 68, 20, 71, 24, 19, 69, 70, 25, 4, 38, 39, 40]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BUI | 2FW3 |
| 5HY | 3QVL |
| NC4 | 1ZD3 |
| DTB | 5IWK 5WO6 5WO9 6D7P 1R30 3RDQ 5IWR 4A0R 6D7X 3FPA 4DNE 6D7O 1DAM 5WO7 5IWP 6D7Q 5IWT 5WO8 |
| BUJ | 2RCU |
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.