(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HXT
File name: alatis_output_compound.sdf
|
Formula: C8H8O2 Compound mass: 136.14760000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.97
- Compound probability: 0.40
List of identified carbohydrate fragments:
-
C2H3O2
Fragment probability: 0.97
Fragment mass: 55.0552
Fragment main chain atoms: [6, 8]
Fragment all atoms: [6, 16, 17, 9, 18, 8, 10]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HXT | 3WNQ |
| 173 | 6A08 3SG0 4MNI 6A19 1SZE 6A1M 5ZZZ 4MNC 6A23 |
| AC0 | 1ZK4 1ZK1 6Q7R 6Q7N 6Q7P |
| PEL | 6AHH 1I0B 1EYW 1I0D 1JGM 3X3X 2I0T 1HZY 6AGR |
| 9RW | 5OD9 6A0D 6A00 |
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.