(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DDW
File name: alatis_output_compound.sdf
|
Formula: C8H17N1O2S1 Compound mass: 191.2904000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.00
- Compound probability: 0.00
List of identified carbohydrate fragments:
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DDW | 3WAB |
| MDX | 2QNX |
| RED | 1DXM 2Q8I 1Y8O 1Y8P 2PNR 1WOR 1Y8N |
| 8AC | 3MLE 3V0R 3QXX 3QXH |
| DOA | 2DCX 1H8T 1EOJ 1EOL |
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.