(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: ZDC
File name: alatis_output_compound.sdf
|
Formula: C8H14O6 Compound mass: 206.1926000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.86
List of identified carbohydrate fragments:
-
C8H13O4
Fragment probability: 1.00
Fragment mass: 161.17520000000005
Fragment main chain atoms: [6, 8, 7, 4, 14, 3, 11, 22, 26, 13, 24, 28, 12, 23, 27]
Fragment all atoms: [6, 8, 7, 4, 21, 2, 18, 19, 5, 14, 3, 20, 1, 15, 16, 17, 11, 22, 26, 13, 24, 28, 12, 23, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| ZDC | 6S5R 6S5P 6Q79 5NF0 5I8X 5D2A 6Q85 5NEY 6S7G 5NES 6Q8D 6Q77 6Q8H 5NGQ 5I8M 6Q8G 6Q6X 6Q87 6Q86 6S5S 6Q6W |
| KD5 | 4E52 |
| K5B | 5OXR 5OXS |
| GC1 | 1HUA |
| GCT | 1RWG 1RWH 1RWF |
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.