(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HSE
File name: alatis_output_compound.sdf
|
Formula: C4H9N1O3 Compound mass: 119.11880000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.72
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C4H7N1O3
Fragment probability: 0.72
Fragment mass: 119.1188
Fragment main chain atoms: [2, 1, 3, 4]
Fragment all atoms: [2, 11, 12, 6, 16, 1, 9, 10, 3, 13, 5, 4, 7, 8, 17]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HSE | 1J9N 1W9U 1H0G 3DKS 6A0S 6IOH 1PQP 6A0U 2VDJ 4XB2 6A0T 4C0J 1WAW 1H72 4C0L 1EBU 5XDF 4C0K 5H6R 5N0O |
| UN2 | 1H0G |
| 0A0 | 1ART |
| ASP_LEO2_DHD2 | |
| ASP_LEO2 |
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.