(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HQC
File name: alatis_output_compound.sdf
|
Formula: C24H25N3O6S1 Compound mass: 483.53579999999994 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.61
- Compound probability: 0.24
List of identified carbohydrate fragments:
-
C4H5N1O3
Fragment probability: 0.61
Fragment mass: 116.0951
Fragment main chain atoms: [14, 16, 13, 21]
Fragment all atoms: [14, 53, 28, 16, 54, 26, 13, 51, 52, 21, 30, 31, 59]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HQC | 1RWP |
| YBH | 1RWX |
| BTH | 1RWO |
| ROC | 3K4V 3PWW 3S56 2NNP 3TL9 3UFN 3PWR 3N3I 5KR2 3NDT 2NMY 3TKG 1FB7 2NNK 1HXB 3NDU 3D1Y 3EKQ 2NMZ 3CYX 1C6Z 4QGI 3OXC 3EL4 5KQX 4Q5M 3D1X |
| CWQ | 6F7Q |
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.