(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MNA
File name: alatis_output_compound.sdf
|
Formula: C12H21N1O9 Compound mass: 323.29560000000015 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.95
List of identified carbohydrate fragments:
-
C10H14N1O7
Fragment probability: 1.00
Fragment mass: 231.20210000000003
Fragment main chain atoms: [6, 3, 12, 22, 10, 8, 5, 38, 1, 13, 15, 16, 33, 40]
Fragment all atoms: [6, 3, 29, 30, 12, 11, 19, 20, 43, 21, 22, 10, 37, 9, 36, 7, 34, 18, 42, 8, 35, 5, 38, 1, 23, 24, 25, 13, 15, 16, 33, 40]
-
C2H5O2
Fragment probability: 0.97
Fragment mass: 74.0783
Fragment main chain atoms: [4, 7]
Fragment all atoms: [4, 31, 32, 14, 39, 7, 34, 17, 41]
-
C3H7O3
Fragment probability: 0.98
Fragment mass: 103.09630000000001
Fragment main chain atoms: [4, 7, 9]
Fragment all atoms: [4, 31, 32, 14, 39, 7, 34, 17, 41, 9, 36, 18, 42]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MNA | 3IYK 2P3K 2P3I 1KQR 4XL8 1HGE 2I2S 1HGH 2P3J |
| MN0 | 3SIS 3TB0 3TAY |
| AMN | 1HGJ |
| SLT | 4Y20 5MZ9 4YZ5 5B2D 4WVW 1S0I 4C1W 1Z4X |
| 4U0 | 5BNN 5MZD |
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.