(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: STW
File name: alatis_output_compound.sdf
|
Formula: C24H42O21 Compound mass: 666.5759999999977 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:
-
C6H10O6
Fragment probability: 1.00
Fragment mass: 178.13960000000006
Fragment main chain atoms: [12, 16, 19, 23, 43, 9, 30, 62, 79, 66, 34, 83, 69, 37, 86]
Fragment all atoms: [12, 16, 19, 23, 73, 45, 43, 9, 59, 4, 52, 53, 40, 30, 62, 79, 66, 34, 83, 69, 37, 86]
-
C6H10O6
Fragment probability: 1.00
Fragment mass: 178.13960000000006
Fragment main chain atoms: [11, 15, 18, 22, 42, 8, 29, 61, 78, 65, 33, 82, 68, 36, 85]
Fragment all atoms: [11, 15, 18, 22, 72, 40, 42, 8, 58, 3, 50, 51, 39, 29, 61, 78, 65, 33, 82, 68, 36, 85]
-
C6H11O6
Fragment probability: 1.00
Fragment mass: 179.14750000000006
Fragment main chain atoms: [10, 14, 17, 21, 41, 6, 28, 60, 77, 32, 64, 81, 67, 35, 84]
Fragment all atoms: [10, 14, 17, 21, 71, 39, 41, 6, 56, 1, 46, 47, 25, 74, 28, 60, 77, 32, 64, 81, 67, 35, 84]
-
C6H11O6
Fragment probability: 1.00
Fragment mass: 163.14810000000003
Fragment main chain atoms: [20, 13, 7, 44, 24]
Fragment all atoms: [20, 70, 38, 87, 13, 63, 31, 80, 7, 57, 2, 48, 49, 26, 75, 44, 24, 5, 54, 55, 27, 76, 45]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NYT | 5FMD 5G60 3LEM |
| FNY | 5G61 5G62 |
| RAF | 3BYN 5OFX 3ALU 6EPY 4FNT 4ZS9 4ZZA 3LIH |
| STW | 6EQ1 |
| DQR | 3UGG 5G5Z 2YFT 2AEZ 5ZL4 3LDR |
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.