(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2KT
File name: alatis_output_compound.sdf
|
Formula: C4H6O3 Compound mass: 102.08840000000002 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:
-
C4H6O3
Fragment probability: 0.75
Fragment mass: 102.08840000000001
Fragment main chain atoms: [4, 3, 2, 1]
Fragment all atoms: [4, 6, 7, 13, 3, 5, 2, 11, 12, 1, 8, 9, 10]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| KIV | 1O68 1HJG 1SR9 3U6W 1KTA 4OV4 |
| 2KT | 2KTN 4B5T 1TZK 4WOQ 2KTO 2Q1A 2Q1C 2UYN 3TDF 1RR2 |
| VAD | 1CWO 6ECF |
| LHV | 5EC2 5EC1 |
| SMB | 1YA8 1UKA |
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.