(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DLZ
File name: alatis_output_compound.sdf
|
Formula: C13H18N4O6 Compound mass: 326.3045 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.97
- Compound probability: 0.43
List of identified carbohydrate fragments:
-
C5H11N1O4
Fragment probability: 0.77
Fragment mass: 132.1374
Fragment main chain atoms: [4, 8, 10, 7]
Fragment all atoms: [4, 32, 33, 18, 38, 8, 35, 20, 40, 10, 36, 21, 41, 7, 34, 3, 30, 31, 17, 19, 39]
-
C2H5O2
Fragment probability: 0.97
Fragment mass: 74.0783
Fragment main chain atoms: [4, 8]
Fragment all atoms: [4, 32, 33, 18, 38, 8, 35, 20, 40]
-
C5H11O4
Fragment probability: 0.85
Fragment mass: 104.10420000000002
Fragment main chain atoms: [4, 8, 10]
Fragment all atoms: [4, 32, 33, 18, 38, 8, 35, 20, 40, 10, 36, 7, 34, 3, 30, 31, 19, 39, 21, 41]
-
C3H6N1O2
Fragment probability: 0.71
Fragment mass: 84.0963
Fragment main chain atoms: [7, 10]
Fragment all atoms: [7, 34, 3, 30, 31, 17, 19, 39, 10, 36, 21, 41]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DLZ | 4KQ6 3A3G 4GEF 3ZXS 5LFA 6DD6 4DJA |
| 1XL | 4LCC |
| 1VY | 4L4V 4LCW |
| RBF | 1I18 2CC8 4ZZD 1KYV 4B2M 2FL5 2A58 4P6V 2VXA 5UMX 4B2K 3F4G 3DDY 5UMW 5KBW 3P5N 1HZE 4KUO 1PKV 4R3A 1T6Z 3A3B 4R38 2VX9 1NB9 1L5R 4B2J 5KC4 4D1Y 1BU5 5KC0 5W4Z 3A35 5IOR 2CCB 4E0F 4IIL 6N7F 1MOG 4KUK |
| RLP | 1NQX |
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.