(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2YP
File name: alatis_output_compound.sdf
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Formula: C19H30N2O12 Compound mass: 478.44649999999984 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C8H14N1O6
Fragment probability: 1.00
Fragment mass: 220.19930000000002
Fragment main chain atoms: [11, 14, 13, 9, 31, 19, 7, 58, 2, 20, 23, 26, 53, 62, 25, 52, 61]
Fragment all atoms: [11, 50, 14, 13, 9, 48, 4, 43, 44, 22, 60, 31, 19, 57, 33, 7, 58, 2, 37, 38, 39, 20, 23, 26, 53, 62, 25, 52, 61]
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C8H11N1O5
Fragment probability: 1.00
Fragment mass: 217.1756
Fragment main chain atoms: [12, 18, 32, 10, 15, 16, 8, 59, 3, 21, 24]
Fragment all atoms: [12, 51, 18, 56, 29, 32, 10, 49, 5, 45, 46, 15, 54, 33, 16, 55, 30, 8, 59, 3, 40, 41, 42, 21, 24]
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C3H5O3
Fragment probability: 0.98
Fragment mass: 89.0698
Fragment main chain atoms: [17, 6, 1]
Fragment all atoms: [17, 28, 27, 63, 6, 47, 30, 1, 34, 35, 36]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 2YP | 4Q5K |
| KPM | 6BT4 |
| 6LA | 6CWR 6CWI 6CWH 6CWF 6CWN |
| FHY | 6CWL |
| AH0 | 6FBT 4GVI 6I0N 5AA1 5AA2 4BXE 3D2Y 4CHX 4MO5 3QBX 6FCR 2Y2B 1QTE 5AO7 |
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.