(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: Q13
File name: alatis_output_compound.sdf
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Formula: C18H27N5O2 Compound mass: 345.4382000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.61
- Compound probability: 0.28
List of identified carbohydrate fragments:
-
C4H7N1O2
Fragment probability: 0.61
Fragment mass: 103.1194
Fragment main chain atoms: [10, 16, 13, 3]
Fragment all atoms: [10, 43, 44, 24, 16, 46, 19, 13, 45, 25, 3, 32, 33, 34]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| Q13 | 4K5G 4K5K 4LWA |
| Q14 | 4UGD 4K5J 4K5F |
| 1Q6 | 4K5D 4K5H 4UGC |
| 1Q7 | 4K5E 4K5I |
| Q16 | 4C39 4CX0 4D1P 4C3A 4CX6 4UGF |
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.