(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: FE9
File name: alatis_output_compound.sdf
|
Formula: C21Fe1H23N6O13P1S1 Compound mass: 686.3225999999994 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.23
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [12, 13, 18, 34, 10]
Fragment all atoms: [12, 49, 27, 55, 13, 50, 28, 56, 18, 51, 25, 34, 10, 48, 5, 45, 46, 33]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| FE9 | 6HUY 6HAC 6HUX 6HAE 4JJF 4JJG 4YT4 6HAV 6GGU 6HUZ |
| I2C | 3H65 3F47 3F46 |
| FEG | 3WB0 3WV9 5OK4 3DAF 3DAG 3WVC |
| ZGP | 3WVC |
| YGP | 5D4V 3WB2 |
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.