(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: EDK
File name: alatis_output_compound.sdf
|
Formula: C30H29N3O4 Compound mass: 495.5677999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.14
List of identified carbohydrate fragments:
-
C3H7N1O1
Fragment probability: 0.50
Fragment mass: 113.1176
Fragment main chain atoms: [20, 19, 33, 1]
Fragment all atoms: [20, 60, 61, 37, 19, 58, 59, 33, 1, 38, 39, 40]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| EDK | 6FZG 6D94 6FZF 6FZJ 6FZP 6D8X |
| 570 | 1FM9 1RDT |
| RGZ | 4A7A |
| BRL | 2PRG 1FM6 3DZY 4O8F 5YCP 1ZGY 5JI0 3CS8 6MD4 4XLD 4EMA |
| H0M | 5QH6 |
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.