(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BRR
File name: alatis_output_compound.sdf
|
Formula: C8H15N1O4 Compound mass: 189.2084000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.58
- Compound probability: 0.77
List of identified carbohydrate fragments:
-
C6H9N1O3
Fragment probability: 0.58
Fragment mass: 160.12770000000003
Fragment main chain atoms: [6, 9, 5, 7, 8]
Fragment all atoms: [6, 25, 10, 9, 5, 23, 24, 7, 26, 4, 21, 22, 3, 19, 20, 8, 11, 12, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BRR | 1RL4 |
| STN | 1GKD |
| FH7 | 2W77 2W78 2W6T |
| FHO | 1XKH 2W16 2IAH 2W77 2W76 2W6T 2W78 |
| 3ZA | 4IGR 4IGT |
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.