(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 35P
File name: alatis_output_compound.sdf
|
Formula: C16H20N2O5S1 Compound mass: 352.4046 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.46
- Compound probability: 0.42
List of identified carbohydrate fragments:
-
C5H5N2O3
Fragment probability: 0.46
Fragment mass: 143.1204
Fragment main chain atoms: [8, 11, 17, 12, 9]
Fragment all atoms: [8, 36, 19, 11, 39, 14, 41, 18, 17, 12, 20, 9, 37, 38, 23]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 35P | 4QJG 5CXW 2EX9 |
| PNV | 2Z71 2EX9 |
| PNM | 1FQG 3LY4 2EX8 1MWT 5ZQB 2J8Y 2WGI 2IWC 2JBF 4RAM 6MKG 3UPO 1XA7 5CED 3N8R 4N1X 3UDI 1IYQ 1PWC 1GHP 5KMW |
| AXL | 4EBN 6I1E 6I1F 3N7W 1LL9 |
| PNK | 3HVF 4EYF 3HUO 1MWT 1XA7 6U0Z |
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.