(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 21V
File name: alatis_output_compound.sdf
|
Formula: C21H25N5O6 Compound mass: 443.45210000000003 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.68
- Compound probability: 0.38
List of identified carbohydrate fragments:
-
C5H7N1O4
Fragment probability: 0.68
Fragment mass: 146.121
Fragment main chain atoms: [16, 8, 7, 15, 20]
Fragment all atoms: [16, 27, 28, 56, 8, 43, 44, 7, 41, 42, 15, 50, 24, 20, 32, 31, 57]
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C5H6N1O3
Fragment probability: 0.55
Fragment mass: 111.0985
Fragment main chain atoms: [20, 15, 24, 18]
Fragment all atoms: [20, 32, 31, 57, 15, 50, 7, 41, 42, 8, 43, 44, 24, 18, 29]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DDF | 6QVG 1RX4 5CCC 1DYJ 1RX6 1RX5 5CC9 1RC4 |
| 21V | 4M6L 6ECP |
| L24 | 1DIA |
| DXZ | 4EW3 |
| DXY | 4EW2 |
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.