(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: LM8
File name: alatis_output_compound.sdf
|
Formula: C21H34O2 Compound mass: 318.49210000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.39
- Compound probability: 0.70
List of identified carbohydrate fragments:
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C6H8
Fragment probability: 0.33
Fragment mass: 54.090199999999996
Fragment main chain atoms: [7, 9]
Fragment all atoms: [7, 38, 6, 36, 37, 8, 39, 9, 40, 12, 44, 45, 15, 49]
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C6H9
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [8, 10]
Fragment all atoms: [8, 39, 6, 36, 37, 7, 38, 10, 41, 13, 46, 47, 16, 50, 51]
-
C7H11
Fragment probability: 0.39
Fragment mass: 53.0823
Fragment main chain atoms: [14, 17]
Fragment all atoms: [14, 48, 11, 42, 43, 5, 34, 35, 17, 52, 20, 56, 18, 2, 53, 27, 28, 29]
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C7H10
Fragment probability: 0.36
Fragment mass: 53.0823
Fragment main chain atoms: [15, 18]
Fragment all atoms: [15, 49, 12, 44, 45, 9, 40, 18, 53, 20, 56, 2, 17, 27, 28, 29, 52]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| ACD | 3FG4 6MD2 3OLT 6NBN 3TZI 1GNJ 5FB7 2LBV 5ECF 3KRK 6MCZ 3V99 1DIY 1CVU 5CSD 4B0N 6OII 5J5L 4QWT 1U67 1ADL 1VYG 3HS5 4DE6 4ZGA |
| LM8 | 4RUT |
| EPA | 3HS6 5M0O 1IGX 3GWX |
| EIC | 6CNG 5Z0B 5BVS 4NYQ 3QZK 4LKT 2EVL 6OGH 4NYS 1IGZ 4DQ4 4IA6 2Q9S |
| LNL | 2BYO 1FK6 4E1G |
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.