(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 27G
File name: alatis_output_compound.sdf
|
Formula: C19H20O4 Compound mass: 312.3589 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.57
List of identified carbohydrate fragments:
-
C4H6O2
Fragment probability: 0.62
Fragment mass: 68.0738
Fragment main chain atoms: [13, 22, 18]
Fragment all atoms: [13, 40, 41, 3, 29, 30, 2, 27, 28, 22, 18, 20]
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C5H4O2
Fragment probability: 0.40
Fragment mass: 66.05799999999999
Fragment main chain atoms: [14, 23, 19]
Fragment all atoms: [14, 42, 43, 15, 10, 9, 37, 36, 23, 19, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 27G | 4MG6 |
| DB7 | 4G5I |
| 27K | 4MG9 5Z9E |
| BZM | 5NNA 1DZM |
| 1U8 | 4PRZ 6CL2 4PS1 4JJ8 4PS0 6CL1 4JJ7 4JJE 6CL0 6CKZ |
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.