(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 177
File name: alatis_output_compound.sdf
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Formula: C24Cl1H35N4O4 Compound mass: 479.0107000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.61
- Compound probability: 0.21
List of identified carbohydrate fragments:
-
C4H7N1O2
Fragment probability: 0.61
Fragment mass: 102.1115
Fragment main chain atoms: [15, 21, 27, 2, 1]
Fragment all atoms: [15, 60, 61, 33, 21, 30, 27, 2, 37, 38, 1, 34, 35, 36]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 177 | 1TA6 |
| T76 | 1NT1 |
| 91U | 3F68 |
| 64U | 3DUX |
| 21U | 2ZGB |
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.