(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 5VQ
File name: alatis_output_compound.sdf
|
Formula: C3H6O1 Compound mass: 58.0789 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.75
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C3H6O1
Fragment probability: 0.67
Fragment mass: 58.0789
Fragment main chain atoms: [3, 2, 1]
Fragment all atoms: [3, 8, 9, 4, 10, 2, 7, 1, 5, 6]
-
C2H4O1
Fragment probability: 0.75
Fragment mass: 58.0789
Fragment main chain atoms: [3, 2]
Fragment all atoms: [3, 8, 9, 4, 10, 2, 7]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 5VQ | 5F90 |
| 9A4 | 5VGS |
| 9A7 | 6IES 5VGS |
| AKR | 4PH9 5NNS 4S01 5Y8O 4S00 5Y8J 5F19 3MDL 5F1A 5IKQ 4E1G 3HS6 6P0X 5JSR 5Y8G 5JVY 5Y8H 3KRK 1VM1 3HS7 3TZI 4IJI 5Y8K 5JVZ 3QH0 5Y8P 4KEM 5Y4K 5FDQ 3HS5 5Y8M 6ITY 6A2T 5GXD 5UUP 5Y8N |
| BRP | 1K63 |
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.