(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: XYN
File name: alatis_output_compound.sdf
|
Formula: C5H6O5S1 Compound mass: 178.1629 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.95
- Compound probability: 0.55
List of identified carbohydrate fragments:
-
C3H3O3
Fragment probability: 0.95
Fragment mass: 71.05460000000001
Fragment main chain atoms: [5, 3]
Fragment all atoms: [5, 9, 10, 17, 3, 1, 12, 13, 6]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| XYN | 3ASJ |
| CAY | |
| CCS | 5O45 3RUL 3PQZ 1GTI 4EYZ 2JFA 1DSS 2JX4 1STF 5O4Y 3VFJ 1L2I 4W9N 3RUN 3VFK 1ERR 3DMT 3RUM 4PK0 2BJ4 6E5Z |
| B6X | 6J39 |
| CS0 |
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.