(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: E64
File name: alatis_output_compound.sdf
|
Formula: C15H30N5O5 Compound mass: 360.42800000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.86
- Compound probability: 0.36
List of identified carbohydrate fragments:
-
C4H5N1O4
Fragment probability: 0.86
Fragment mass: 117.0799
Fragment main chain atoms: [12, 8, 11, 14]
Fragment all atoms: [12, 22, 23, 55, 8, 42, 43, 11, 46, 21, 54, 14, 25, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| E64 | 2BDZ 3BPF 2UZJ 1ATK 4D8E 3H7D 5MUA 6MIS 2PRE 1TLO 1AEC 5MU9 1QX6 3C9E 1MEG 6BJD 3BCN 3IOQ 5A24 6A0Q 1CV8 |
| E69 | 4QBB |
| E6C | 1PE6 1ITO 1PPP |
| SVC | 5MS4 3BPM |
| EPW | 6G7F |
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.