(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HE7
File name: alatis_output_compound.sdf
|
Formula: C22H28O5 Compound mass: 372.45359999999994 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.96
- Compound probability: 0.30
List of identified carbohydrate fragments:
-
C4H5O4
Fragment probability: 0.96
Fragment mass: 117.07989999999998
Fragment main chain atoms: [20, 8, 9, 21]
Fragment all atoms: [20, 25, 24, 55, 8, 41, 42, 9, 43, 44, 21, 27, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HE7 | 2Z77 |
| J2Z | 3HLV |
| EED | 2QGT |
| EST | 1FDU 5DXB 5DX3 4JVL 5DXE 6KEO 1ERE 6IWL 1FDW 3OLL 2D06 5TOA 1G50 3UUD 1A52 4J24 5DXG 1A27 1PCG 5WGQ 1JNN 5HYR 4J26 1AQU 1FDS 6KEP 2YJA 5WGD 1E6W 4PXM 6PIT 1QKT 1QKU 1IOL 2OCF 1FDT 1JGL 1GWR 3OLS 1LHU 6CBZ 5GS4 2J7X 5GTR |
| 6WM | 5KRI |
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.