(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: EFG
File name: alatis_output_compound.sdf
|
Formula: C12F1H13N5O7P1 Compound mass: 389.23259999999993 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.35
List of identified carbohydrate fragments:
-
C5H7N1O3
Fragment probability: 1.00
Fragment mass: 129.1137
Fragment main chain atoms: [6, 8, 5, 25, 11]
Fragment all atoms: [6, 33, 8, 34, 19, 37, 5, 32, 3, 29, 30, 24, 25, 11, 35, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| EFG | 3V6K 4FS2 3V6H 4FS1 3V6J |
| 2FI | 3CWS 3CWT |
| 2FE | 3CWU |
| GNE | 2XC9 2K1Y 2BQ3 2BQR 5F9N 2BR0 2BQU 2KTP 5F9L |
| M1G | 1K29 2V4R 2V4Q |
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.