(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: XDN
File name: alatis_output_compound.sdf
|
Formula: C5H11N1O3 Compound mass: 133.14530000000005 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:
-
C5H10N1O3
Fragment probability: 1.00
Fragment mass: 133.14530000000002
Fragment main chain atoms: [3, 5, 4, 2, 6, 1]
Fragment all atoms: [3, 14, 7, 18, 5, 16, 9, 20, 4, 15, 8, 19, 2, 12, 13, 6, 1, 10, 11]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| XDN | 1FH7 1V0K 1V0M |
| XIF | 1FH8 1V0N 1V0L |
| DFU | 2EAC 3UES 2XIB |
| GIF | 5T99 5T9G 4CU7 4UFH |
| IFM | 4AD2 4ZOA 4IIC 4CD4 4CD7 3WH8 1OCN 1UP2 4D4D 4RE4 5H41 3QFY 4KTR 4V27 2G9V 2NSX 3GXF 1OCQ 1OIF 4UTF 4AD4 4CD6 |
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.