(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: A8P
File name: alatis_output_compound.sdf
|
Formula: C23H42N7O12P2 Compound mass: 670.5651999999978 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.50
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [19, 18, 15, 41, 22]
Fragment all atoms: [19, 74, 34, 84, 18, 73, 33, 83, 15, 71, 11, 66, 67, 40, 41, 22, 75, 30]
-
C5H9N1O3
Fragment probability: 1.00
Fragment mass: 133.1453
Fragment main chain atoms: [17, 14, 9, 26, 13]
Fragment all atoms: [17, 72, 32, 82, 14, 70, 31, 81, 9, 62, 63, 26, 13, 69, 10, 64, 65, 39]
-
C4H6N1O3
Fragment probability: 0.67
Fragment mass: 262.0713
Fragment main chain atoms: [10, 39, 43, 42, 44, 40, 11]
Fragment all atoms: [10, 64, 65, 13, 69, 17, 72, 26, 39, 43, 42, 44, 40, 11, 66, 67]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| A8P | 4B1I |
| A1R | 2QQF 2OD9 2QQG 3SII 6HH3 4B1J 4NA4 3UEL 2OD7 4J5R |
| A3R | 6HH5 6G2A 6HH6 |
| 2RW | 4O9M |
| A2D | 2I2D |
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.