(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MTJ
File name: alatis_output_compound.sdf
|
Formula: C11H15N1O3 Compound mass: 209.24110000000013 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.53
List of identified carbohydrate fragments:
-
C5H7N1O2
Fragment probability: 0.50
Fragment mass: 102.1115
Fragment main chain atoms: [11, 10, 12, 1]
Fragment all atoms: [11, 13, 14, 30, 10, 28, 7, 26, 27, 8, 12, 1, 16, 17, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MTJ | |
| 0A1 | 5LO3 5CGI 5YQB 6S1V 6S1U 3QTC 5YQ1 |
| YNM | 2WS6 1TPS 2WS1 4GVU |
| TY1 | |
| 2R3 | 4V9S 4V9R 4NVU 4NVW 4WQU 4NW0 4NVY |
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.