(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: GVE
File name: alatis_output_compound.sdf
|
Formula: C5H11N1O2 Compound mass: 117.14590000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.69
- Compound probability: 0.75
List of identified carbohydrate fragments:
-
C4H7O2
Fragment probability: 0.69
Fragment mass: 57.071
Fragment main chain atoms: [5, 8, 1]
Fragment all atoms: [5, 3, 14, 15, 2, 12, 13, 7, 8, 1, 9, 10, 11]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| GVE | 4I6N 2WDT 4IG7 1XD3 5L8H 5CRA 2J7Q 3KVF 3IFW 3KW5 |
| ABU | 4ATQ 5ODM 1QUR 4M3C 3USU 2YOE 5OE1 6HUP 6DW1 5LTV 6HUJ 4A96 2JT9 6JDW 4I30 1M18 6D6U 1M19 6EB3 6HUO 2OKJ 4K17 4PCR 6A96 1M1A 3IP9 6DW0 3S0S 5T4J 5X03 6D6T 1S32 4RLG 4MS3 3V5A 2OKK 4EUO 5LRV 6DN6 |
| 0AA | |
| VME | 2J9J 3GI0 2JE4 7HVP 1HEF |
| GME | 2KNN 4DM9 |
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.