(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: FU4
File name: alatis_output_compound.sdf
|
Formula: C6H12O4 Compound mass: 148.15660000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C6H12O4
Fragment probability: 1.00
Fragment mass: 148.15660000000005
Fragment main chain atoms: [10, 2, 4, 6, 5, 3, 7, 17, 20, 9, 19, 22, 8, 18, 21]
Fragment all atoms: [10, 2, 14, 15, 4, 6, 5, 3, 16, 1, 11, 12, 13, 7, 17, 20, 9, 19, 22, 8, 18, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| FU4 | 3UL9 4BDS 3ZS0 2OBD 3UL7 2WCG 2Y1K 3UL8 4Y2D 5BO7 3ZI8 2IWG 5M8P |
| AH2 | 5MUC |
| DGM | |
| ASO | 4GNC 3U2X 2ASV 4GN8 2WLQ 6L0Z 1XIE 2EC9 3GUH |
| 7D1 | 5M3W 5M17 |
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.