(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: GWV
File name: alatis_output_compound.sdf
|
Formula: C12H20N2 Compound mass: 192.29980000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.36
- Compound probability: 0.29
List of identified carbohydrate fragments:
-
C3H7N1
Fragment probability: 0.36
Fragment mass: 58.102
Fragment main chain atoms: [1, 10, 2]
Fragment all atoms: [1, 15, 16, 17, 10, 33, 13, 2, 18, 19, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| GWV | 5QIE |
| 5TT | 5F27 |
| BTM | 6AXU 2Q9Y 4LXW 3KB9 6AXN 6OFV 4LTZ 6AXM 4LUU 4LZ0 3LG5 6AX9 4LZ3 |
| AU4 | 2PYZ |
| 4ZY | 4UOE 4BNO |
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.