(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: P5U
File name: alatis_output_compound.sdf
|
Formula: C10H10N2O5S1 Compound mass: 270.2614000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.83
- Compound probability: 0.39
List of identified carbohydrate fragments:
-
C3H4N1O3
Fragment probability: 0.83
Fragment mass: 104.08439999999999
Fragment main chain atoms: [6, 9, 10]
Fragment all atoms: [6, 23, 24, 17, 9, 25, 12, 10, 13, 14, 28]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| P5U | 6DWQ 6DWR |
| 2ZC | 4Q82 |
| SEB | 3M82 5MII 1IEC 4KRY 1GGV 3VYV 1ZJ5 1C9N 2APJ 4ZRS 5Z5O 1ZJ4 4E15 1IAV 5YDJ 4P0M 1ZIY 4DWW 1C9M 1PQA 1Q5P 4E14 |
| 367 | 1ZRK |
| TSU | 3N6U 3FXU 2CHA 1B0D 1WUW 1EST |
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.