(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 3GC
File name: alatis_output_compound.sdf
|
Formula: C8H14N2O5S1 Compound mass: 250.27160000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.94
List of identified carbohydrate fragments:
-
C8H10N2O5
Fragment probability: 0.56
Fragment mass: 217.19870000000003
Fragment main chain atoms: [7, 4, 1, 2, 6, 10, 5, 8]
Fragment all atoms: [7, 12, 13, 28, 4, 23, 9, 1, 17, 18, 2, 19, 20, 6, 11, 10, 5, 24, 3, 21, 22, 8, 14, 15, 29]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 3GC | 2BU3 3KAK 5OES 1M0W 4X8D |
| 9R7 | 5VX0 |
| 9R4 | 5VWX |
| GSW | 3KM6 3HJO 2X99 2BRQ 2XPY 3CSI 1OYJ 3DWW 2WJU 2F8F 3FR9 2VCV 1XA8 2ON5 3KXO 1U3I 3D5J 3G7I 3CSH 2CAQ 3F3R 1GNE 2WCI 1FHE 1M0U 2NTO 1U87 2CA8 3LEO 2H8A |
| 0P0 | 1AQW |
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.