(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 6FS
File name: alatis_output_compound.sdf
|
Formula: C21H25N1O8S1 Compound mass: 451.4890999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.25
- Compound probability: 0.06
List of identified carbohydrate fragments:
-
C2H2
Fragment probability: 0.25
Fragment mass: 38.0479
Fragment main chain atoms: [7, 8]
Fragment all atoms: [7, 46, 8, 47]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6FS | 5OV7 5J18 5J2R |
| NY7 | 5QRU |
| 64R | 5HQ6 |
| P2Q | 3KII |
| HAO | 4E0O 3Q9I 3Q9J 5UHR 4E0L 3NI3 3Q9H 4E0N 4E0M 4Q8D 3Q9G 3T4G 4IVH |
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.