(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 7GA
File name: alatis_output_compound.sdf
|
Formula: C7H14O2 Compound mass: 130.18430000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.60
- Compound probability: 0.78
List of identified carbohydrate fragments:
-
C5H8O2
Fragment probability: 0.60
Fragment mass: 87.0969
Fragment main chain atoms: [7, 6, 3]
Fragment all atoms: [7, 8, 9, 23, 6, 22, 4, 19, 20, 5, 21, 3, 16, 17, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 7GA | 5AB0 |
| PEI | |
| LEA | 1VWJ 1VWK 1VWL 1VWQ 1B4K 1VWR 1VWI 3I3F 1UK8 5I8S 5H9I 1B4E 1W1Z 5AOC |
| 4MV | 1I1M 2COG 2ECO 2EIY 1UMC |
| SHO | 1W31 |
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.