(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2LP
File name: alatis_output_compound.sdf
|
Formula: C9H10O1 Compound mass: 134.17470000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.31
- Compound probability: 0.40
List of identified carbohydrate fragments:
-
C4H5
Fragment probability: 0.31
Fragment mass: 41.0716
Fragment main chain atoms: [1, 2]
Fragment all atoms: [1, 11, 12, 2, 13, 5, 16, 17, 8]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 2LP | 4I7M 1OV5 |
| LYL | 1OV7 |
| JZ1 | 3HT7 |
| IP0 | 3F36 |
| PFL | 5MZR 5MVM 3P50 5MVN 1E7A 5MUR 3F33 5MUO |
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.