(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DM8
File name: alatis_output_compound.sdf
|
Formula: Br1C27H28N1O10 Compound mass: 606.4147999999984 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.26
List of identified carbohydrate fragments:
-
C6H9N1O3
Fragment probability: 1.00
Fragment mass: 145.15600000000003
Fragment main chain atoms: [38, 26, 19, 20, 21, 9, 31, 60, 64]
Fragment all atoms: [38, 26, 61, 39, 19, 58, 20, 59, 29, 21, 9, 56, 1, 40, 41, 42, 31, 60, 64]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DM8 | 288D 380D 381D 278D 277D 276D |
| DM2 | 5MRA 1DA9 4DX7 1P20 6FTP 5OM7 151D 4ZVM 1D12 1I1E 2DR6 |
| DM6 | 1D54 1QDA 1D15 1D58 |
| DM1 | 2D34 1D10 308D 110D 1VTI 1DA0 1JO2 1D33 1VTH 1O0K 152D 4KR8 3TVB 427D 1D11 3F8F |
| DM3 | 1D14 |
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.