(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: G61
File name: alatis_output_compound.sdf
|
Formula: C34H46N2O8S1 Compound mass: 642.8007999999975 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.11
List of identified carbohydrate fragments:
-
C4H9O1
Fragment probability: 0.56
Fragment mass: 57.113899999999994
Fragment main chain atoms: [3, 34, 4]
Fragment all atoms: [3, 52, 53, 54, 34, 5, 58, 59, 60, 44, 4, 55, 56, 57]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| G61 | 4ZLS |
| M73 | 4DJP |
| MK5 | 4DJO |
| M86 | 4DJQ |
| G05 | 3DK1 |
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.