(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NPX
File name: alatis_output_compound.sdf
|
Formula: C14H14O3 Compound mass: 230.2586000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.46
- Compound probability: 0.47
List of identified carbohydrate fragments:
-
C6H7O2
Fragment probability: 0.46
Fragment mass: 85.0811
Fragment main chain atoms: [14, 9, 1]
Fragment all atoms: [14, 15, 16, 31, 9, 30, 10, 7, 3, 28, 24, 1, 18, 19, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PWY | 6U5A |
| NPS | 3NT1 4ZBR 4PO0 4OR0 4JQ1 4FJP 4OT2 5DBY 2VDB 3R58 |
| NPX | 3Q7D 3UFY |
| YI6 | 5FNJ |
| 4HP | 2YAJ 2YYJ 2JBT 3PCG 2YYM 5AIP 1AI6 |
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.