(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 83Y
File name: alatis_output_compound.sdf
|
Formula: C6H12O8S1 Compound mass: 244.2192000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.73
List of identified carbohydrate fragments:
-
C6H11O5
Fragment probability: 1.00
Fragment mass: 163.14810000000006
Fragment main chain atoms: [13, 6, 4, 5, 3, 2, 23, 9, 26, 8, 21, 25, 20, 7, 24]
Fragment all atoms: [13, 6, 4, 5, 22, 14, 3, 2, 19, 1, 16, 17, 18, 23, 9, 26, 8, 21, 25, 20, 7, 24]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 83Y | 6BYX 6D3U 6BYT 5UAS |
| SGA | 3VHZ 1FWU 4YM2 1BRR 4Y22 1WW5 1FWV 3KMB 3VI0 2ZZL 2ZFE |
| 5TJ | 5EBZ |
| GSA | |
| G4S | 6B1V 5OCQ 6PSO 6PSM 6B0K 6PT9 6B0J 6PT6 6PTK 1CAR 1KTW 4KMB |
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.