(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MBB
File name: alatis_output_compound.sdf
|
Formula: C28H31N7 Compound mass: 465.59140000000014 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.20
- Compound probability: 0.09
List of identified carbohydrate fragments:
-
C2H6N1
Fragment probability: 0.20
Fragment mass: 70.0929
Fragment main chain atoms: [2, 33, 3]
Fragment all atoms: [2, 39, 40, 41, 33, 3, 42, 43, 44]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MBB | 1QV4 |
| BBZ | 447D 1QV8 |
| 4L1 | 4Z4B |
| HOE | |
| HT | 4IJ0 296D 3AJK 1D43 4ITD 3N4O 4O5X 1QSX 1D44 1DNH 264D 269D 4O5W 128D 1D46 3GJJ 127D 1D45 8BNA |
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.