(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2J4
File name: alatis_output_compound.sdf
|
Formula: C7H12N2O4S1 Compound mass: 220.24570000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.79
List of identified carbohydrate fragments:
-
C6H10N1O4
Fragment probability: 1.00
Fragment mass: 160.14750000000004
Fragment main chain atoms: [4, 5, 3, 6, 13, 2, 11, 19, 25, 12, 20, 26]
Fragment all atoms: [4, 5, 3, 18, 9, 6, 21, 13, 2, 17, 1, 15, 16, 10, 24, 11, 19, 25, 12, 20, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 2J4 | 5FKY |
| NHT | 5M7S 5MI6 2VVN 5NEL 5UN9 |
| GNL | 5L7V 3SUS |
| NGT | 1NP0 2WLY 2W92 2GK1 3OZO 5A6A 2EPN 1HP5 5OAR 3FHQ 4JAW 3SUR 2WK2 2CHN 2WLZ 2WM0 |
| 71I | 5FL0 |
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.