(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 6M6
File name: alatis_output_compound.sdf
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Formula: C12H16N2O2S2 Compound mass: 284.3970000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.44
- Compound probability: 0.44
List of identified carbohydrate fragments:
-
C4H4N1O2
Fragment probability: 0.44
Fragment mass: 147.1753
Fragment main chain atoms: [11, 10, 8, 18, 12]
Fragment all atoms: [11, 16, 15, 34, 10, 30, 13, 8, 28, 29, 18, 12]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6M6 | 5JCU |
| GVX | 5JCW 5JCU 6HPE |
| AGT | 2JER 3H7K |
| CY1 | 2KN1 1D5M |
| PNM | 1FQG 3LY4 2EX8 1MWT 5ZQB 2J8Y 2WGI 2IWC 2JBF 4RAM 6MKG 3UPO 1XA7 5CED 3N8R 4N1X 3UDI 1IYQ 1PWC 1GHP 5KMW |
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.