(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: AS4
File name: alatis_output_compound.sdf
|
Formula: C21H28O5 Compound mass: 360.44289999999995 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.27
List of identified carbohydrate fragments:
-
C5H6O2
Fragment probability: 0.50
Fragment mass: 56.0631
Fragment main chain atoms: [10, 18]
Fragment all atoms: [10, 45, 46, 22, 53, 18, 16, 50, 5, 21, 36, 37, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| AS4 | 2AA2 6HGJ 2Q1H |
| C0R | 5L92 5L91 1Y5R 2A3I 4QF7 6HGI |
| HCY | 6HGF 4C49 4P6X 2VDY 6ITP 6ITQ 6NWL 2V95 5HGC 6HGG |
| 3QZ | 5IF6 3QZ1 4NKY 5VBU 5IER |
| 1CA | 4DVQ 2ABI 1Y9R 3RY9 4FNE 2AA7 2Q3Y |
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.