(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BR5
File name: alatis_output_compound.sdf
|
Formula: C4H10O3P1 Compound mass: 137.09380000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.62
List of identified carbohydrate fragments:
-
C4H9O1
Fragment probability: 0.56
Fragment mass: 73.1133
Fragment main chain atoms: [2, 7, 3]
Fragment all atoms: [2, 12, 13, 1, 9, 10, 11, 7, 3, 14, 15, 4, 16, 17]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BR5 | 1PE8 |
| 2HE | 6B9T 6B9R 3GBF 3OU7 |
| S0H | 5U55 1ZZ8 5U57 1ZZB 1ZZ7 3SCF |
| TB6 | 5U58 3SCH 3SCG 5U5D |
| PAE | 4I3X 3TW6 3T02 1EW8 1VQ7 6KYG |
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.