(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 847
File name: alatis_output_compound.sdf
|
Formula: Br1C18H13N4O5 Compound mass: 445.2231 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.46
- Compound probability: 0.39
List of identified carbohydrate fragments:
-
C7H5O4
Fragment probability: 0.46
Fragment mass: 127.0748
Fragment main chain atoms: [14, 6, 9, 18]
Fragment all atoms: [14, 24, 25, 6, 34, 35, 9, 36, 8, 3, 4, 31, 32, 18, 27, 28]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 847 | 1O2W 1O2X 1O2V 1O2U 1O2Y |
| 607 | 1O36 |
| 693 | 1O30 |
| 312 | 1O2Z |
| 334 | 1O3K 1O3J |
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
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- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.