(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 0HK
File name: alatis_output_compound.sdf
|
Formula: C19H22N1O4S2 Compound mass: 392.5114 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.38
List of identified carbohydrate fragments:
-
C7H9N1O2
Fragment probability: 1.00
Fragment mass: 199.2264
Fragment main chain atoms: [12, 9, 11, 10, 13, 20]
Fragment all atoms: [12, 44, 16, 46, 17, 47, 24, 9, 39, 40, 11, 43, 23, 10, 41, 42, 13, 45, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 0HK | 4U15 4DAJ 6OL9 5DSG 5CXV 4U14 |
| 3C0 | 4U16 5ZKC 5ZK8 5YC8 |
| HTQ | 2DQZ 1MX5 |
| QNB | 5ZK3 3UON |
| OIN | 2X8P 2X8O 2ARM 3OSH 1TH6 |
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.