(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: LLY
File name: alatis_output_compound.sdf
|
Formula: C9H16N2O6 Compound mass: 248.23250000000016 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.70
- Compound probability: 0.47
List of identified carbohydrate fragments:
-
C3H3N1O4
Fragment probability: 0.70
Fragment mass: 118.068
Fragment main chain atoms: [8, 6, 9]
Fragment all atoms: [8, 14, 15, 32, 6, 27, 11, 9, 16, 17, 33]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| LLY | 1UCW |
| RF9 | 6NVA |
| 6DN | 5J2S |
| YCP | 6PMD 3KTK 6NAH 5GZM 6PKA 5W18 5USP 5VZ2 3KTJ 2ITK 2XDW 1EFR 5YU1 5USS 2Q5A 5GZI 4P7X |
| CPI | 1W3M 5O0Z 1EOJ 1EOL 5VI6 |
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.