(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MD6
File name: alatis_output_compound.sdf
|
Formula: C8H8N2O4 Compound mass: 196.15980000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.81
- Compound probability: 0.50
List of identified carbohydrate fragments:
-
C3H3N1O3
Fragment probability: 0.81
Fragment mass: 112.0866
Fragment main chain atoms: [6, 4, 10, 8]
Fragment all atoms: [6, 12, 13, 22, 4, 18, 19, 10, 8, 14]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MD6 | 3T3Y 4IE5 |
| UDS | |
| 4HG | 2G1M 2G19 |
| UN9 | 5LBF 4NHM 5LAT 2Y34 4NJ4 2HBT 3HQU 4IE6 5LB6 2Y33 4CSW 5LBC 2HBU 5LBB 4BQX 4UWD 5LBE |
| FNT | 4BQY |
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.