(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: UDA
File name: alatis_output_compound.sdf
|
Formula: C20H32N3O23P3 Compound mass: 775.3944999999983 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.63
List of identified carbohydrate fragments:
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C8H13N1O6
Fragment probability: 1.00
Fragment mass: 219.1914
Fragment main chain atoms: [15, 13, 8, 42, 17, 11, 7, 71, 1, 21, 25, 28, 66, 75]
Fragment all atoms: [15, 68, 43, 13, 8, 62, 5, 58, 59, 24, 73, 42, 17, 70, 44, 11, 64, 7, 71, 1, 50, 51, 52, 21, 25, 28, 66, 75]
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C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [12, 14, 16, 41, 9]
Fragment all atoms: [12, 65, 27, 74, 14, 67, 29, 76, 16, 69, 23, 41, 9, 63, 6, 60, 61, 40]
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C3H4O4
Fragment probability: 0.85
Fragment mass: 104.0613
Fragment main chain atoms: [18, 20, 2]
Fragment all atoms: [18, 30, 31, 77, 20, 45, 43, 2, 53, 54, 55]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| UDA | 1Q3G |
| UPM | |
| EPZ | 3SU9 3SWD 6EPH 6DNT 6Q03 3SWG 3SWE 6Q0A |
| BNW | 6EPI |
| EEB | 1MBB |
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.