(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DH3
File name: alatis_output_compound.sdf
|
Formula: C19H22N4O4 Compound mass: 370.4015 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.00
- Compound probability: 0.07
List of identified carbohydrate fragments:
-
C2
Fragment probability: 0.00
Fragment mass: 50.0586
Fragment main chain atoms: [4, 6]
Fragment all atoms: [4, 6]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DH3 | 2FZI 2FZJ |
| KUP | 6NNE |
| TRR | 1YHO 1LUD 2HM9 |
| TOP | 3JW5 3N0H 3FRE 1DG5 3FL9 2W9G 4G8Z 4KM2 3TQ8 3S3V 2W9S 2W3A 3JW3 1DYR 2W9H 2W3V 4XT7 2BFM 3FRB |
| DH1 | 3F8Z 3F91 3F8Y 2FZH 3FS6 |
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.