(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 3G6
File name: alatis_output_compound.sdf
|
Formula: C22H32O3 Compound mass: 344.4864 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.32
List of identified carbohydrate fragments:
-
C6H8O2
Fragment probability: 0.50
Fragment mass: 86.08900000000001
Fragment main chain atoms: [20, 13, 1]
Fragment all atoms: [20, 24, 25, 57, 13, 52, 17, 54, 6, 22, 39, 40, 1, 26, 27, 28]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 3G6 | 4UBT |
| DL4 | 3GYT |
| TES | 1I9J 2Q7L 5JKW 4J6D 5L94 2AM9 5OG9 3KDM 6HGL 2YLO 1J96 1AFS 3BUR 6A7J 2YLQ 2Q7J 3UZZ 1Q13 6MDQ 2YHD 4HLW 3ZQT 2Q7K 2Q7I 1VPO 1JTV 2YLP |
| FFA | 2IPG 2IPF 2IPJ |
| 6VW | 5KP4 |
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.