(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 927
File name: alatis_output_compound.sdf
|
Formula: C31H36N4O2 Compound mass: 496.6417 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: 55.098099999999995
Fragment main chain atoms: [2, 23]
Fragment all atoms: [2, 41, 42, 43, 23]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 927 | 5VB6 |
| 921 | 5VB7 |
| 3BQ | 4QQN |
| C51 | 6AZW |
| 33C | 4TKF |
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.