(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: RIF
File name: alatis_output_compound.sdf
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Formula: C49H65N3O15 Compound mass: 936.0488999999972 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.60
- Compound probability: 0.13
List of identified carbohydrate fragments:
-
C5H4O4
Fragment probability: 0.60
Fragment mass: 100.0726
Fragment main chain atoms: [24, 64, 33]
Fragment all atoms: [24, 115, 116, 34, 54, 66, 64, 33, 22, 112, 113, 31, 53]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| RIF | 1FI1 |
| GMY | 2EXL 2WEQ 2YGE 1A4H 2YGF 3C11 2ESA 2YGA |
| GDM | 2ESA 2WEQ 3C11 2YGA 2EXL 4XDM 1A4H 2YGF 1YET 2YGE |
| 4QS | 4AS9 |
| HGR | 5DM7 5DOX 5DOY |
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.