(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: IA7
File name: alatis_output_compound.sdf
|
Formula: C15H15N7S1 Compound mass: 325.39090000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.09
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 69.1246
Fragment main chain atoms: [3, 15]
Fragment all atoms: [3, 30, 31, 32, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| IA7 | 4UFZ |
| D41 | 4UCO |
| 685 | 3EMG |
| 1VM | 4LAE |
| AQE | 5OTE |
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.