(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 46L
File name: alatis_output_compound.sdf
|
Formula: C8H10N2O2 Compound mass: 166.17680000000007 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.20
- Compound probability: 0.25
List of identified carbohydrate fragments:
-
C2H6N1
Fragment probability: 0.20
Fragment mass: 84.09960000000001
Fragment main chain atoms: [1, 10, 2]
Fragment all atoms: [1, 13, 14, 15, 10, 2, 16, 17, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 46L | 5N3E 5SW3 4Y3S |
| NIO | 2WT9 1ICU 1ICV 1JHV 1ICR 3R2J 3HRD 5YF9 2F7F 1JHA 4KQI 1L5K 3WAR 5Y9M 1LH6 3I45 3O14 1L5M 4BN9 2LH6 1JHY 5YWM 1JHR 1JHO 1L4N 6MBV 1FSL 2XRH 1L5L 1D0V 3CI8 1JHQ |
| 4FD | 4YPW |
| 4FG | 4YPX |
| 4G0 | 4YQ5 |
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.