(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2KJ
File name: alatis_output_compound.sdf
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Formula: C8H18N4O3 Compound mass: 218.25280000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C8H13N4O3
Fragment probability: 0.47
Fragment mass: 218.25280000000004
Fragment main chain atoms: [2, 15, 12, 8, 11, 5, 3, 4, 6, 7]
Fragment all atoms: [2, 19, 20, 1, 16, 17, 18, 15, 12, 8, 10, 11, 5, 25, 26, 3, 21, 22, 4, 23, 24, 6, 27, 9, 7, 14, 13, 33]
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C3H5N1O1
Fragment probability: 0.50
Fragment mass: 102.1148
Fragment main chain atoms: [2, 15, 12, 8]
Fragment all atoms: [2, 19, 20, 1, 16, 17, 18, 15, 12, 8]
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C6H8N2O2
Fragment probability: 0.43
Fragment mass: 173.1925
Fragment main chain atoms: [7, 6, 4, 3, 5, 11, 8]
Fragment all atoms: [7, 14, 13, 33, 6, 27, 9, 4, 23, 24, 3, 21, 22, 5, 25, 26, 11, 8]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 2KJ | 4FVX |
| 1KJ | 4FVW |
| HAR | 2FC2 4EV4 4EUZ 4Q3T 1LZX 1DWV 1M7Z 5NSE 3LP7 3NOS 3HSN 5ZEE 6DMH 3HSO 1HQF 1DWW 3HSP 1DWX 2FBZ 5VKA |
| 5KJ | 4FW0 |
| 3KJ | 4FVY |
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.