(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: J81
File name: alatis_output_compound.sdf
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Formula: C31H60N2O10 Compound mass: 620.8130999999968 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.49
List of identified carbohydrate fragments:
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C6H11O6
Fragment probability: 1.00
Fragment mass: 179.14750000000006
Fragment main chain atoms: [30, 29, 28, 24, 43, 31, 94, 41, 103, 40, 93, 102, 39, 92, 101]
Fragment all atoms: [30, 29, 28, 24, 90, 20, 84, 85, 34, 98, 43, 31, 95, 42, 94, 41, 103, 40, 93, 102, 39, 92, 101]
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C6H11N1O3
Fragment probability: 0.65
Fragment mass: 115.13010000000001
Fragment main chain atoms: [21, 22, 27, 23]
Fragment all atoms: [21, 86, 87, 42, 22, 88, 33, 27, 91, 38, 100, 23, 89, 16, 76, 77, 15, 74, 75, 35, 99]
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C3H5N1O2
Fragment probability: 0.64
Fragment mass: 101.10360000000001
Fragment main chain atoms: [21, 22, 27]
Fragment all atoms: [21, 86, 87, 42, 22, 88, 33, 27, 91, 38, 100]
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C6H11N1O2
Fragment probability: 0.58
Fragment mass: 68.0969
Fragment main chain atoms: [23, 27]
Fragment all atoms: [23, 89, 16, 76, 77, 15, 74, 75, 35, 99, 27, 91, 22, 88, 21, 86, 87, 33, 38, 100]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| J81 | 6C5M |
| AGH | 6BMH 2PO6 3TO4 3HUJ 6BNK 1ZT4 3HE7 4EN3 3HE6 |
| 0SH | 4F7E |
| PBS | 5VCJ 1Z5L 6CW6 3GMP |
| FEE | 3G08 3ARB |
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.