(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: AR7
File name: alatis_output_compound.sdf
|
Formula: C6H17N4O2 Compound mass: 177.2241000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.83
List of identified carbohydrate fragments:
-
C6H10N2O2
Fragment probability: 0.50
Fragment mass: 177.22410000000002
Fragment main chain atoms: [5, 4, 2, 1, 3, 10, 6]
Fragment all atoms: [5, 20, 11, 12, 28, 29, 4, 19, 7, 2, 15, 16, 1, 13, 14, 3, 17, 18, 10, 6]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| AR7 | 2FO5 1CVW 2NQA 1POP 1DX5 6BKJ 3BPM 2PSX 1JRS 2F9P 6RFK 1P8J 2P0R 5JMO 1TL9 5MS4 1JRT 2F9N 1DE7 1FPH 2PSY 2PUQ 2AGI 1Z8G 2WUC |
| OAR | 1A2C 4BP9 3U1I 2FP7 1BCR |
| MAI | |
| ARG_LFOH_DHH22 | |
| ARG_LEO2_DHH22 |
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.