(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2F8
File name: alatis_output_compound.sdf
|
Formula: C9H17N1O6 Compound mass: 235.23370000000014 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.94
List of identified carbohydrate fragments:
-
C8H14N1O6
Fragment probability: 1.00
Fragment mass: 220.19930000000002
Fragment main chain atoms: [8, 7, 5, 16, 9, 6, 4, 30, 1, 10, 12, 14, 28, 33, 13, 27, 32]
Fragment all atoms: [8, 7, 5, 25, 3, 23, 24, 11, 31, 16, 9, 29, 15, 6, 26, 4, 30, 1, 17, 18, 19, 10, 12, 14, 28, 33, 13, 27, 32]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 1NA | |
| MAG | 4BXD 1G1R 4Y1U 2LIQ 4J2S 4CSY 1M7D 4Y1V 1UZ8 1LED 1ZPL 3KMB 1G1T 6FCS 6FCU 1GSL 2KMB 1FWU 1FWV 4KMB 4Y22 |
| 2F8 | 4N36 5I8O 4N32 4N34 |
| MGC | 2DU1 1UH0 1UGX 1UH1 5A56 2DVA |
| 3YW | 4X7R |
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.