(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: LEX
File name: alatis_output_compound.sdf
|
Formula: C7H15N1O2 Compound mass: 145.1989000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.70
List of identified carbohydrate fragments:
-
C4H6N1O2
Fragment probability: 0.56
Fragment mass: 72.0856
Fragment main chain atoms: [4, 7]
Fragment all atoms: [4, 19, 20, 9, 25, 7, 6, 22, 3, 17, 18, 8, 10]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| LEX | |
| B3L | 3F87 3F86 3HET 3HEV 3HEZ 2WEV 3C3H 3C3F 4JJ7 3HEY 6CL1 3HEW 2WFY 3C3G 3HEU 4JJ8 3HEX 3FDM 4JJE 6CKZ 6G8L |
| BIL | 3HF0 3F86 3HEZ 3F87 3C3F 4A1W 3HEW 3HET 3HEU 3C3G |
| L3O | 2WHB |
| L2O | 4FYT 4KX8 4Q4I 1Y0Y 1BLL |
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.