(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 7LG
File name: alatis_output_compound.sdf
|
Formula: C43F1H66N5O7S1 Compound mass: 816.0741999999966 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.60
- Compound probability: 0.12
List of identified carbohydrate fragments:
-
C5H8O2
Fragment probability: 0.60
Fragment mass: 87.0969
Fragment main chain atoms: [43, 29, 6]
Fragment all atoms: [43, 54, 55, 123, 29, 115, 23, 106, 107, 33, 116, 6, 73, 74, 75]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 7LG | 5H74 |
| 55Q | 4ZOL |
| 6YK | 5KX5 |
| D0R | 3TJS |
| RIT | 3TNE 1N49 4NJV 2B60 3NDX 4EYR 3Q70 5VEU 5VCE 1RL8 5VC0 3NXU 1HXW 3NDW 3PRS 1SH9 |
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.