(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DEX
File name: alatis_output_compound.sdf
|
Formula: C22F1H29O5 Compound mass: 392.45989999999995 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.55
- Compound probability: 0.29
List of identified carbohydrate fragments:
-
C5H5O3
Fragment probability: 0.55
Fragment mass: 72.0625
Fragment main chain atoms: [11, 18]
Fragment all atoms: [11, 49, 50, 24, 55, 18, 22, 12, 20, 51, 28, 57, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DEX | 4UDA 1M2Z 3MNP 1P93 6NWK 3GN8 3MNO 4UDC 3MNE |
| ZK5 | 1GS4 |
| 3T5 | 3TC5 |
| VTQ | 1OLM |
| HCY | 6HGF 4C49 4P6X 2VDY 6ITP 6ITQ 6NWL 2V95 5HGC 6HGG |
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.