(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: KI2
File name: alatis_output_compound.sdf
|
Formula: C18H19N1O5 Compound mass: 329.34639999999996 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.48
- Compound probability: 0.67
List of identified carbohydrate fragments:
-
C10H10N1O5
Fragment probability: 0.48
Fragment mass: 187.14970000000005
Fragment main chain atoms: [12, 24, 18, 19, 15, 16, 17]
Fragment all atoms: [12, 37, 38, 14, 9, 10, 33, 34, 24, 18, 23, 19, 15, 39, 11, 35, 36, 13, 16, 40, 20, 42, 17, 21, 22, 43]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| KI2 | 1U8G 1NH0 |
| NX6 | 3QH1 5WR3 5WR2 3QH5 4UUA 5WR6 5WR5 |
| XVE | 4Q24 2XYP |
| ZFB | 1PVJ |
| T10 | 1ME4 |
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.