(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: VR
File name: alatis_output_compound.sdf
|
Formula: C5H13O3P1 Compound mass: 152.12820000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.56
List of identified carbohydrate fragments:
-
C4H9O1
Fragment probability: 0.56
Fragment mass: 73.1133
Fragment main chain atoms: [4, 5, 1]
Fragment all atoms: [4, 19, 20, 8, 5, 21, 2, 13, 14, 15, 1, 10, 11, 12]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| VR | 2XQG |
| GD8 | 2WFZ 2WG2 |
| GD7 | 3F97 2HRQ 3DT9 |
| CVX | 2XQI |
| VX | 6CQY 6G0M 1VXR 5HQ3 2XQF 2XQK 6O5S 6CQZ 6CQV 6G3M 6CQT 6CQX 6CQW 2XMG 2XQJ |
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.