(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: FLB
File name: alatis_output_compound.sdf
|
Formula: C12F6H12O2 Compound mass: 302.21240000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.69
- Compound probability: 0.30
List of identified carbohydrate fragments:
-
C4H9O2
Fragment probability: 0.69
Fragment mass: 89.11269999999999
Fragment main chain atoms: [2, 19, 3]
Fragment all atoms: [2, 24, 25, 1, 21, 22, 23, 19, 3, 26, 27, 4, 28, 29, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| FLB | 3W6H 3W6I |
| 8ZE | 4LM2 |
| TRT | 6TDU 6TDV 5JWA 5JWB 1OIZ 6DXZ 6TDY 5JWC 4G74 3IIQ 5MIF 4G6G 6MT7 6TDZ 6MTF 2I0U 6TE0 |
| DR6 | 1YTZ |
| OXN | 4O6D 4TPL 2Q32 2D4Q 1UEH 1IKT |
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.