(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HBL
File name: alatis_output_compound.sdf
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Formula: C9H13N5O3 Compound mass: 239.2307000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.47
List of identified carbohydrate fragments:
-
C2H5O1
Fragment probability: 0.62
Fragment mass: 58.0789
Fragment main chain atoms: [1, 3]
Fragment all atoms: [1, 18, 19, 20, 3, 23, 15, 29]
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C5H9N1O2
Fragment probability: 0.59
Fragment mass: 84.09629999999999
Fragment main chain atoms: [1, 3, 6]
Fragment all atoms: [1, 18, 19, 20, 3, 23, 15, 29, 6, 24, 4, 2, 21, 22, 12, 16, 30]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HBL | |
| HBI | 2G6N 2FC2 1DR3 1WPL 5JK5 1DR1 3E7T 2G6I 1E92 1DMW 5JK8 1DCP 2BF7 1JWK 5ZER 1LTZ 5ZFK 1MLW 2BHJ 1DR6 2FC1 2TOH 2G6L 1LRM 1DR4 |
| NPR | 1U68 |
| B61 | 3H2M |
| HHP |
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:
- The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.