(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 96F
File name: alatis_output_compound.sdf
|
Formula: C22H20O7 Compound mass: 396.38919999999985 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.61
- Compound probability: 0.34
List of identified carbohydrate fragments:
-
C7H11O3
Fragment probability: 0.61
Fragment mass: 107.1296
Fragment main chain atoms: [3, 22, 15, 9, 14]
Fragment all atoms: [3, 36, 37, 38, 22, 4, 39, 40, 1, 30, 31, 32, 29, 49, 15, 25, 9, 45, 46, 14, 24]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 96F | 5Z4F |
| 2V4 | 4OSO 4OSP |
| OAL | 1N5T |
| RHN | 4RFR 3R2A 4IE7 |
| EMO | 3CSD 2RHR 2RH4 3BQC 3RI3 3PZH 3Q9X 2RHC 3ED0 1F0Q 3Q9W 3C13 |
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.