(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CSL
File name: alatis_output_compound.sdf
|
Formula: C10H16N3O7P1Se1 Compound mass: 400.1831000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.41
List of identified carbohydrate fragments:
-
C5H7N1O3
Fragment probability: 1.00
Fragment mass: 129.1137
Fragment main chain atoms: [7, 5, 20, 9, 8]
Fragment all atoms: [7, 31, 14, 36, 5, 30, 4, 28, 29, 19, 20, 9, 33, 13, 8, 32]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CSL | 4YS5 6D54 1YLS 6QIQ 6D4L |
| 0U1 | 4R8I |
| UMS | 1YLS 3HGD 2GPX 3C5D 3HG8 3C3Z 3LTR 3C7R 5DO4 3DW6 5CH0 3IJK 3BM0 3LTU 1MA8 3DW7 3FA1 3IJN 3KQ8 1Z7I 2NSK 2DLJ 3K18 3IKI |
| 2ST | 4FP6 4I1G 4H5A 2HC7 |
| XUA | 4IUF 3IFF |
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.