(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: ENO
File name: alatis_output_compound.sdf
|
Formula: C9H8O4 Compound mass: 180.15710000000007 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.54
List of identified carbohydrate fragments:
-
C4H3O3
Fragment probability: 0.56
Fragment mass: 71.05460000000001
Fragment main chain atoms: [9, 8]
Fragment all atoms: [9, 12, 13, 21, 8, 5, 18, 19, 6, 11]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| ENO | 4KIG 3UK0 6JHB 4JB0 3IJJ 1CA7 3TX6 3GGO 3UKJ 5ZBF 4EYQ 3GAC |
| HPP | 3GGP 2TPL 5SXF 5WHL |
| 1PY | |
| PPY | 3H7J 1BW9 4U6S 2Q5O 2ZF4 4KIF 4KIC 4DQD 3H9A 1LCO 6A11 3LUY 6A1P 6HNV 3H7Y |
| 56D | 4M6X 4M71 4M6Y 4KIB |
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.