(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: VOD
File name: alatis_output_compound.sdf
|
Formula: C9H10O3S1 Compound mass: 198.23850000000007 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.15
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [1, 2]
Fragment all atoms: [1, 14, 15, 2, 16]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| VOD | 5AQE |
| PMS | 3W05 4XVC 3CE4 1S2N 1V6C 1WB8 1WPR 3IOX 3IPK 5Z6O 5Y57 6IEO 5GMX 3H18 2CBG 1AUR 3RLI 1SUP 1Y9Z 3H17 4Z9A 6BJE 1SH7 4DZT 2GKO 1PNM 1KLT 4CG2 1EQ9 |
| IOX | |
| 256 | 1O4Q |
| SMF | 1O0D 2ANK 2FEQ 1NZQ 2A2X 2FES |
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.