(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HDA
File name: alatis_output_compound.sdf
|
Formula: C3H5N1O4 Compound mass: 119.07590000000002 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.83
- Compound probability: 0.88
List of identified carbohydrate fragments:
-
C3H4N1O3
Fragment probability: 0.83
Fragment mass: 133.0826
Fragment main chain atoms: [2, 4, 1, 3]
Fragment all atoms: [2, 11, 5, 4, 1, 9, 10, 3, 6, 7, 12]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HDA | 2GCQ 5K7X 1JUY 1CG1 1CIB 1CG0 1KKF 1KKB 1GIN 1LON 1P9B 1NHT 1GIM 1CG3 6FKO 1CH8 1KSZ |
| HAD | |
| HIO | 1YVE 4KQX 4XDY 6AQJ |
| AAC | 1QD8 1NG3 5AZ8 |
| CMS | 1CHM 3Q9N |
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.