(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NFO
File name: alatis_output_compound.sdf
|
Formula: C3Fe1H2N1Ni1O3 Compound mass: 214.5912 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.95
- Compound probability: 0.56
List of identified carbohydrate fragments:
-
C2H2O2
Fragment probability: 0.95
Fragment mass: 139.8984
Fragment main chain atoms: [3, 9, 6]
Fragment all atoms: [3, 5, 4, 9, 6, 8, 7]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NFO | 1WUK 1WUJ |
| NFB | |
| NFC | 1WUH 1WUI |
| NFV | 5MDK 4UE3 4TTT 5XLF 3MYR 5A4M 5MDL 5D51 5XLH 5XVD 5XVC 4IUB 5MDJ 4IUC 4IUD 5XLG |
| NFR | 1WUL |
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.