(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 1HB
File name: alatis_output_compound.sdf
|
Formula: C7H16N2O2 Compound mass: 160.2135000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.54
- Compound probability: 0.91
List of identified carbohydrate fragments:
-
C6H11N2O2
Fragment probability: 0.54
Fragment mass: 174.22019999999995
Fragment main chain atoms: [5, 6, 3, 4, 7, 9, 2]
Fragment all atoms: [5, 22, 23, 10, 27, 6, 24, 8, 3, 18, 19, 4, 20, 21, 7, 11, 9, 2, 15, 16, 17]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 1HB | 4INH 4IMZ |
| MEQ | 6C5L 3GN5 6I7V 5J30 5J7L 6C4H 1NV8 4ACQ 5J5B 6C4I 5U4I 4U59 5J88 5CZP 4YBB 5MDV 5IT8 5JC9 5J91 3FMY 5J8A 5KCR 6U48 |
| QMM | 2H6M 2H9H |
| 85G | 5U66 |
| ECC | 5LAK 3SND 3SNB 3SNC 3SNA 3SNE |
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.