(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: KY1
File name: alatis_output_compound.sdf
|
Formula: C10H11N1O3 Compound mass: 193.1988000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.69
- Compound probability: 0.50
List of identified carbohydrate fragments:
-
C4H5O3
Fragment probability: 0.69
Fragment mass: 97.09179999999999
Fragment main chain atoms: [10, 6, 5, 9]
Fragment all atoms: [10, 13, 14, 25, 6, 21, 22, 5, 19, 20, 9, 12]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| KY1 | 2CH2 |
| 3EE | 3WX9 |
| KYN | 1T5M 1T5N 2R2N 5NAK 3PD6 3E2Z 1XT7 4BZ4 5Y7A 5Y66 3AV7 6BXP 5Y77 2VOX 2VOV 6FOX |
| XI7 | 2XI7 4E5G 4AWF 6QW5 3S9I 5LTN |
| HH4 | 6DXH |
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.