(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 4SJ
File name: alatis_output_compound.sdf
|
Formula: C12H17N1O2 Compound mass: 207.26820000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.67
List of identified carbohydrate fragments:
-
C7H11N1O2
Fragment probability: 0.50
Fragment mass: 100.09570000000001
Fragment main chain atoms: [11, 10, 13, 3]
Fragment all atoms: [11, 15, 14, 32, 10, 30, 12, 1, 2, 9, 16, 17, 18, 19, 20, 21, 13, 3, 22, 23, 24]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 4SJ | |
| ZAE | 4DVF 6ANN 4FGX 6PSL 3UQR 3UQP 4DV9 |
| MEA | 3ZS2 2HIL 4NW9 5W4I 1H0I 5WDA 6DR5 3JC8 5W4J 4NW8 3CHF 3JC9 2HI2 5W4H 5SUS 3ZQR 6NNV 5SUR 5VF1 6DDE 3CHE 5O45 6DR4 2PIL 2WEV 1W9V 1YIT 4MEX 1WB0 6DDF |
| PHE | |
| PHE_LFZW |
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.