(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MF5
File name: alatis_output_compound.sdf
|
Formula: C14F5H10N2O1 Compound mass: 317.2336000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.23
- Compound probability: 0.32
List of identified carbohydrate fragments:
-
C5H3N1O1
Fragment probability: 0.23
Fragment mass: 95.0793
Fragment main chain atoms: [7, 22, 20, 6]
Fragment all atoms: [7, 31, 32, 9, 10, 11, 22, 20, 6, 30]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MF5 | 4B0P |
| HBP | 2GYV 2WU4 5BWC 2JF0 |
| HI6 | 5FPP 2WHQ 6CQY 2GYU 6CQV 6CQW 6CQU 3ZLV 2WHP 2WU3 5HF9 |
| HLO | 2JEY 2JEZ 6NEA |
| QUB | 3WD4 |
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.