(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: L2P
File name: alatis_output_compound.sdf
|
Formula: C43H88O3 Compound mass: 653.1534999999952 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.26
List of identified carbohydrate fragments:
-
C9H16O3
Fragment probability: 0.61
Fragment mass: 146.1837
Fragment main chain atoms: [31, 45, 34, 43, 46, 32]
Fragment all atoms: [31, 117, 118, 29, 113, 114, 41, 131, 45, 34, 123, 124, 43, 133, 33, 121, 122, 44, 134, 46, 32, 119, 120, 30, 115, 116, 42, 132]
-
C6H11O3
Fragment probability: 0.71
Fragment mass: 118.13069999999999
Fragment main chain atoms: [31, 45, 34, 43, 33]
Fragment all atoms: [31, 117, 118, 29, 113, 114, 41, 131, 45, 34, 123, 124, 43, 133, 46, 33, 121, 122, 44, 134]
-
C4H7O1
Fragment probability: 0.56
Fragment mass: 87.09689999999999
Fragment main chain atoms: [31, 45, 34]
Fragment all atoms: [31, 117, 118, 29, 113, 114, 41, 131, 45, 34, 123, 124]
-
C6H11O3
Fragment probability: 0.71
Fragment mass: 118.13069999999999
Fragment main chain atoms: [32, 46, 43, 33]
Fragment all atoms: [32, 119, 120, 30, 115, 116, 42, 132, 46, 43, 133, 34, 123, 124, 45, 33, 121, 122, 44, 134]
-
C3H6O3
Fragment probability: 1.00
Fragment mass: 90.0777
Fragment main chain atoms: [33, 43, 34]
Fragment all atoms: [33, 121, 122, 44, 134, 43, 133, 46, 34, 123, 124, 45]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| LI1 | 6G7J 1C8R 6G7L 1P8U 1MGY 1F4Z 1F50 1KGB 1S8L 2I1X 1C8S 2I20 1M0K 1S8J 1O0A 6G7H 1KG8 1M0M 3NS0 3NSB 1KG9 5J7A 6G7I 1P8I 4X32 3T45 2I21 1JV7 4X31 1M0L 6G7K 4FPD 5A44 1P8H 1C3W 1JV6 6RQP 2WJK 4JQ6 |
| L2P | 2ZZL 5H2H 5H2M 4QRY 6GAB 3QDC 1X0I 6GA4 5H2I 4MD2 6GA9 5B6X 3A7K 6GAD 6GA3 6GA5 5H2J 4MD1 6GA2 2Z55 6GAA 6GAI 6GAE 6GA1 6GA6 2ZFE 6GAG 5B6V 5H2O 5ZIN 6GAH 1X0S 3VI0 5ZIM 3QAP 3VHZ 4FBZ 1DZE 6GA7 5B6Z 1QM8 5H2K 5H2L 1X0K 5H2P 1IXF 1IW9 5B6W 5H2N 2EI4 6GA8 6GAC 6GAF 5ZIL 5B6Y 1UCQ 3WQJ 1IW6 |
| PH1 | 1QHJ |
| 88Q | 4AIZ |
| 51C | 5CGB |
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.