(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: LLG
File name: alatis_output_compound.sdf
|
Formula: C14H15N1O2 Compound mass: 229.27380000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.45
- Compound probability: 0.47
List of identified carbohydrate fragments:
-
C5H6N1O2
Fragment probability: 0.45
Fragment mass: 86.1121
Fragment main chain atoms: [9, 17, 14]
Fragment all atoms: [9, 27, 28, 8, 25, 26, 15, 17, 14, 10, 29, 30, 12, 16]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| LLG | 3BC4 |
| NLA | 3N8I 1LRH 4O1Y 2P1O |
| PAC | 4YFB 5ZMQ 2Y4N 1K5Q 6A0M 1PNL 1FXH 3IXL 2ISF 2INE |
| 9RW | 5OD9 6A0D 6A00 |
| GRO | 1KEC 1K5S 1K7D |
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.