(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: GZJ
File name: alatis_output_compound.sdf
|
Formula: C6H11N1O3 Compound mass: 145.15600000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C6H10N1O3
Fragment probability: 0.62
Fragment mass: 130.1216
Fragment main chain atoms: [6, 5, 7, 4, 2]
Fragment all atoms: [6, 10, 9, 21, 5, 19, 3, 17, 18, 1, 11, 12, 13, 7, 4, 8, 2, 14, 15, 16]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| GZJ | 6DN8 |
| THC | 3AH8 1MPA 2HR0 5XXK 2MPA |
| FVA | 1MIC 3L8L 1JO4 1GRM 1NRM 2Y6N 2Y5M 1NRU 3ZQ8 1JO3 1W5U 1ALX 2IZQ 2XDC 1NG8 1JNO 1AL4 1AV2 1C4D 1BDW 1ALZ 1GMK 1MAG |
| LAY | 5NFU 5AFG |
| AN0 | 2G7M 3KZO |
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.