(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DFU
File name: alatis_output_compound.sdf
|
Formula: C6H13N1O3 Compound mass: 147.17180000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C6H12N1O3
Fragment probability: 1.00
Fragment mass: 147.1718
Fragment main chain atoms: [7, 2, 4, 6, 5, 3]
Fragment all atoms: [7, 2, 14, 15, 4, 17, 8, 21, 6, 19, 10, 23, 5, 18, 9, 22, 3, 16, 1, 11, 12, 13]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DFU | 2EAC 3UES 2XIB |
| ZXD | 2ZXD |
| DDM | |
| DMJ | 4AD3 4AD5 4AQ0 1KRE 4D4C 1HXK 1FO2 5MEH 3QRY 1G6I |
| NOJ | 2JKE 5NN5 5BX3 1I75 2PWD 5NS8 1DIE 4IID 3VIG 2J77 5WCZ 2X2J 3GXT 1DOG 4HP0 2XG9 6F9J 1OIM 5NGL 2YA2 3QG0 3QFZ 5IEE 4HPI 3GBE 5DKY |
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.