(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 6NV
File name: alatis_output_compound.sdf
|
Formula: C36H43N3O6 Compound mass: 613.7413999999976 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.70
- Compound probability: 0.51
List of identified carbohydrate fragments:
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C5H10O2
Fragment probability: 0.70
Fragment mass: 89.1127
Fragment main chain atoms: [21, 22, 1]
Fragment all atoms: [21, 77, 78, 40, 87, 22, 79, 33, 83, 31, 81, 41, 88, 1, 46, 47, 48]
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C15H19N3O5
Fragment probability: 0.44
Fragment mass: 296.3413000000001
Fragment main chain atoms: [21, 22, 33, 31, 38, 36, 32, 39, 34, 24, 37, 35]
Fragment all atoms: [21, 77, 78, 40, 87, 22, 79, 1, 46, 47, 48, 33, 83, 41, 88, 31, 81, 18, 72, 73, 25, 38, 36, 44, 32, 82, 19, 74, 75, 26, 39, 34, 42, 24, 80, 3, 52, 53, 54, 37, 35, 43]
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C4H4N2O2
Fragment probability: 0.40
Fragment mass: 95.0991
Fragment main chain atoms: [3, 24, 37, 35]
Fragment all atoms: [3, 52, 53, 54, 24, 80, 34, 42, 39, 37, 35, 43]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6N5 | 5L5J 5L68 5L52 5L61 |
| 6NV | 5L64 5L6C 5L5V 5L5Q 5L55 |
| 79L | 5L5P 5L6A |
| 04C | 4QWX 4QZ1 4QZ6 3UNB 4QZ2 4QZ3 4QZX 4QXJ 5L6B 5CGI 3UNF 3UN4 5L5D 4QZ5 5L5U 4QZ7 4QZ0 4QZW 5L63 4QZ4 5L5X |
| 39Q | 4QLV |
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.