(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: REZ
File name: alatis_output_compound.sdf
|
Formula: C10H18N2O5 Compound mass: 246.25960000000015 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.64
- Compound probability: 0.35
List of identified carbohydrate fragments:
-
C3H5N1O2
Fragment probability: 0.64
Fragment mass: 88.08500000000001
Fragment main chain atoms: [9, 6, 1]
Fragment all atoms: [9, 14, 15, 34, 6, 29, 12, 1, 18, 19, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| REZ | 2J9P 2VGK |
| GCH | 2MM3 5Y7P 2LFO 1EIO 2B00 |
| CHO | 6H6L 2LFO 2LBA 2MM3 6P4J 6E47 6GW1 6H6M 6GW4 1AHI 6GVZ 1FMC 2B04 |
| APP | |
| 4N3 | 2N5Y 2N5W |
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.