(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: H1M
File name: alatis_output_compound.sdf
|
Formula: C9H18O6 Compound mass: 222.23490000000015 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.87
List of identified carbohydrate fragments:
-
C8H14O5
Fragment probability: 1.00
Fragment mass: 176.16670000000005
Fragment main chain atoms: [5, 7, 8, 6, 15, 9, 27, 12, 32, 28, 13, 33]
Fragment all atoms: [5, 25, 2, 19, 20, 3, 21, 22, 7, 8, 6, 26, 4, 23, 24, 11, 31, 15, 9, 29, 14, 27, 12, 32, 28, 13, 33]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| H1M | 3D4K |
| A1Q | 4AOC |
| 6LS | 5L4T |
| 2M5 | 3OAZ |
| B7G | 5U3X 5U43 5U3W 5U45 1Y0S 5U3V 6A6P 5U41 5U44 2BAW 5U3S 2ZNQ 5U46 5U3Y 3GZ9 5U42 5U3T 5U3U 5U40 5U3Z 5U3R 2B50 2ZNP 2AWH 1QPF 5U3Q |
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.