(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 33D
File name: alatis_output_compound.sdf
|
Formula: C6H14O1 Compound mass: 102.17420000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.58
- Compound probability: 0.57
List of identified carbohydrate fragments:
-
C3H5O1
Fragment probability: 0.58
Fragment mass: 102.17420000000001
Fragment main chain atoms: [5, 4, 6]
Fragment all atoms: [5, 19, 20, 7, 21, 4, 17, 18, 6]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 33D | 3ZVW 2Y5O |
| 1BO | 3S3E 3S3H 1OKX 1OOH 5EL1 3ET2 1YKY 1G4H 3S3F 3B6X 2VDG 5EMU 5MED 5Z3S 2HUU 2HUF |
| IP3 | 1HRN |
| 9D2 | 5NX6 5NX7 |
| BU4 | 3KTM 5WC4 6A86 5W8Q |
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.