(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: R48
File name: alatis_output_compound.sdf
|
Formula: C29H30N8O1 Compound mass: 506.6003000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.05
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 69.1246
Fragment main chain atoms: [4, 29]
Fragment all atoms: [4, 48, 49, 50, 29]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| R48 | 3GCU |
| L51 | 3HV4 |
| 1BU | 3GCQ 3F3V 3F3W |
| AQU | 3TZ9 |
| R24 | 3HV5 |
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.