(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DFE
File name: alatis_output_compound.sdf
|
Formula: C4F5H5O1 Compound mass: 164.07370000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.44
- Compound probability: 0.50
List of identified carbohydrate fragments:
-
C4H5O1
Fragment probability: 0.44
Fragment mass: 69.0817
Fragment main chain atoms: [2, 10, 3, 1]
Fragment all atoms: [2, 14, 15, 4, 10, 3, 1, 11, 12, 13]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DFE | 2GYD |
| DSF | 3P4W |
| 4LE | 4Z90 4Z91 |
| ICF | 1XZ3 3F78 |
| ETF | 2HCY 1RJW 1YL1 2FOH 1P2S 4OYT 1AXG 4W6Z 5KJF 5F9F 5ENV 6OWP 1SBY 1A71 3EV4 1AXE 4NFS 4DXH 5KCZ 2FOG 3RS2 3D71 4NXY 6OA7 2NUD 6BCR 5C1K 5NLJ 4J6A 5NLI |
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.