(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HGV
File name: alatis_output_compound.sdf
|
Formula: C12H20N5O11P3 Compound mass: 503.2346999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.29
List of identified carbohydrate fragments:
-
C5H8N1O3
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [7, 2, 9, 27, 8]
Fragment all atoms: [7, 42, 18, 47, 2, 35, 36, 9, 44, 17, 27, 8, 43, 3, 37, 38, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HGV | 6CR6 |
| FCJ | 6CR5 |
| V3A | 6CR7 |
| VA4 | 6CR8 |
| ABG | 2Q0B 2PZP 3HXY 2PZR 2PVY 3R8F 2PWL 2PZ5 2HCB 3HXX 2PY3 2Z7Q 2PVF 3CLY |
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.