(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BZS
File name: alatis_output_compound.sdf
|
Formula: C11H12O4 Compound mass: 208.21010000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.67
List of identified carbohydrate fragments:
-
C6H7O4
Fragment probability: 0.62
Fragment mass: 131.1064
Fragment main chain atoms: [10, 7, 9, 11]
Fragment all atoms: [10, 12, 13, 26, 7, 23, 24, 9, 25, 6, 21, 22, 8, 11, 14, 15, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BZS | 1WHT 4DUK 4A38 1HYT 1CBX |
| BHK | 3FVL |
| CLT | 5YOQ 5VNN 3TZ5 2AY7 5VNM 3TZ2 5VNL |
| BNA | |
| XI7 | 2XI7 4E5G 4AWF 6QW5 3S9I 5LTN |
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.