(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: B93
File name: alatis_output_compound.sdf
|
Formula: C29H35N7O7 Compound mass: 593.6294999999982 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.59
- Compound probability: 0.21
List of identified carbohydrate fragments:
-
C5H7N1O3
Fragment probability: 0.59
Fragment mass: 130.1216
Fragment main chain atoms: [25, 14, 22, 17, 1]
Fragment all atoms: [25, 38, 39, 78, 14, 67, 68, 22, 73, 33, 17, 37, 1, 44, 45, 46]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| B93 | 3KJN |
| B92 | 3KJF |
| B94 | 3KJQ |
| IH2 | 1C4V |
| 00P | 1D9I |
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:
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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.