(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NNE
File name: alatis_output_compound.sdf
|
Formula: C30Cl4H32N2O6 Compound mass: 658.3955999999984 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.45
- Compound probability: 0.36
List of identified carbohydrate fragments:
-
C5H7O1
Fragment probability: 0.45
Fragment mass: 64.0851
Fragment main chain atoms: [3, 17, 29]
Fragment all atoms: [3, 49, 50, 17, 5, 53, 54, 1, 43, 44, 45, 29, 39]
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C8H8O1
Fragment probability: 0.31
Fragment mass: 64.0851
Fragment main chain atoms: [4, 18, 30]
Fragment all atoms: [4, 51, 52, 18, 6, 55, 56, 2, 46, 47, 48, 30, 20, 10, 26, 62, 40]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NNE | 5HWL |
| EAA | 3DGQ 1GSF 3N9J 3KM6 3KMO 3HJO 3GSS 2GSS 1GSE 11GS |
| A9E | 5OSF |
| 20H | 4LV6 |
| YY2 | 4WRH |
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.