(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: GDL
File name: alatis_output_compound.sdf
|
Formula: C8H13N1O6 Compound mass: 219.1914000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C8H13N1O6
Fragment probability: 1.00
Fragment mass: 219.19140000000002
Fragment main chain atoms: [7, 6, 4, 15, 8, 5, 3, 25, 1, 9, 11, 13, 24, 28, 12, 23, 27]
Fragment all atoms: [7, 6, 4, 21, 2, 19, 20, 10, 26, 15, 8, 14, 5, 22, 3, 25, 1, 16, 17, 18, 9, 11, 13, 24, 28, 12, 23, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| GDL | 3KIF 1O7A 2XSB 1UR9 3KIH 1UR8 |
| 5AX | 2JCQ 2WQZ 5KBY 4U8U 4YY0 4B7R 2IH9 3DIV 4B7J 2J2P 2XQI 5A8Y |
| DJB | 6FI2 |
| 49S | 4Y9V |
| DJE | 6FI2 |
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.