(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TXC
File name: alatis_output_compound.sdf
|
Formula: C13H20N6O4 Compound mass: 324.3349 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.60
- Compound probability: 0.48
List of identified carbohydrate fragments:
-
C7H12N1O3
Fragment probability: 0.60
Fragment mass: 160.19039999999998
Fragment main chain atoms: [3, 4, 23, 12, 8, 7, 1]
Fragment all atoms: [3, 30, 31, 22, 4, 32, 33, 23, 12, 21, 8, 38, 14, 7, 37, 2, 27, 28, 29, 1, 24, 25, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TXC | 6GZ9 4AQL |
| F9E | 6GS4 |
| GA2 | 1KI2 4DA6 |
| AC2 | 3MJR 2KI5 5I3C 1PWY 4DA7 |
| GNG | 3IOM 3SKI 5OR5 2ZI7 3SKT 3SKW 1NH3 3DS7 5FBG 3SKL 6P2H 4LCN 3SKR 4DA0 2A8G |
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.