(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: RTY
File name: alatis_output_compound.sdf
|
Formula: Br1C14H20N1O4 Compound mass: 346.21610000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.81
- Compound probability: 0.35
List of identified carbohydrate fragments:
-
C4H7O3
Fragment probability: 0.81
Fragment mass: 103.09629999999999
Fragment main chain atoms: [7, 1, 2, 14]
Fragment all atoms: [7, 29, 30, 20, 1, 21, 22, 2, 23, 24, 14, 18, 19, 40]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| RTY | 1CPI 1B6J |
| 1OP | 4K0A |
| U2X | 4R4N 5W4L 6MFP 4LAJ 4JZZ 4R4F 6MG7 4JZW 5KJR 4RFO 5UWE |
| TY1 | |
| 0A1 | 5LO3 5CGI 5YQB 6S1V 6S1U 3QTC 5YQ1 |
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.