(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 7BG
File name: alatis_output_compound.sdf
|
Formula: C17F1H20N5O7P1 Compound mass: 456.34139999999996 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.29
List of identified carbohydrate fragments:
-
C5H7N1O3
Fragment probability: 1.00
Fragment mass: 129.1137
Fragment main chain atoms: [11, 13, 10, 30, 16]
Fragment all atoms: [11, 43, 13, 44, 24, 49, 10, 42, 7, 39, 40, 29, 30, 16, 45, 23]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 7BG | 4YN4 4YMN 4YMO 4YMM |
| FMG | 5DB6 3D4V 4O5C 4O5K 5DB7 5DB8 5DB9 4O5E 4P2H |
| GFL | 2LSC 5OV2 2KP4 2M84 5EOZ 2M1G 6F4Z 6MU4 1FC8 |
| GF2 | 5MCR 6RS3 2M8A 3P4A 2M84 2KWG 5MBR 3P4D 5SWM |
| MGQ | 2V8X |
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.