(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: LOG
File name: alatis_output_compound.sdf
|
Formula: C8H14N2O6 Compound mass: 234.20600000000013 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.94
List of identified carbohydrate fragments:
-
C8H13N2O5
Fragment probability: 1.00
Fragment mass: 217.19870000000006
Fragment main chain atoms: [7, 6, 4, 16, 8, 5, 3, 26, 1, 9, 12, 14, 25, 29, 13, 24, 28]
Fragment all atoms: [7, 6, 4, 22, 2, 20, 21, 11, 27, 16, 8, 10, 5, 23, 3, 26, 1, 17, 18, 19, 9, 12, 14, 25, 29, 13, 24, 28]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| LOG | 4AZH 2XM2 4AZ7 5BXP |
| OAN | 2CBJ 4UR9 2VCB 4AZI 5UTQ 5A6B 5UHO 4AZ6 2OXN 3S6T 2VVS 4AZG 3NVD 5MI5 3OZP 4AZB 3SUT 5MI7 |
| 5G0 | 5A57 |
| OGN | 5A69 3SUU |
| LXB | 3D12 |
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.