(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: ECJ
File name: alatis_output_compound.sdf
|
Formula: C10H13N5O16P4 Compound mass: 583.128799999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.29
List of identified carbohydrate fragments:
-
C5H3N1O4
Fragment probability: 1.00
Fragment mass: 141.0815
Fragment main chain atoms: [7, 6, 10, 28, 4]
Fragment all atoms: [7, 29, 6, 16, 10, 40, 15, 28, 4, 1, 36, 37, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| ECJ | 6BYU |
| ZDA | 4WP9 4WP8 |
| DAT | 2PEY 1G4A 5JI3 5CNU 5CNV 4ERM 5F0X 5CNS 2PEZ 4UOF 3IIM |
| PAP | 1M4D 1AFK 5MEX 6BML 1M4G 3MGB 6BMN 1M4I |
| 2A5 | 3K8T |
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.