(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TS9
File name: alatis_output_compound.sdf
|
Formula: C6H13N1O4 Compound mass: 163.17120000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.73
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C6H11N1O4
Fragment probability: 0.73
Fragment mass: 146.16389999999998
Fragment main chain atoms: [5, 4, 6, 3, 1]
Fragment all atoms: [5, 9, 10, 23, 4, 19, 7, 6, 2, 15, 16, 17, 11, 24, 3, 18, 8, 22, 1, 12, 13, 14]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TS9 | 2L2X 2JQ7 2L2Y 2L2W 2L2Z 5D8H 1OLN 1E9W 4HP2 3CF5 6MXF |
| HLU | 5MZ2 6FTL 5N9Z 1ROV |
| VAH | 3AJR |
| TH6 | 2WW7 |
| HL2 | 5OYA 3AH8 |
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.