(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 6KL
File name: alatis_output_compound.sdf
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Formula: C14H24N2O9 Compound mass: 364.34740000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.96
List of identified carbohydrate fragments:
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C12H17N2O7
Fragment probability: 1.00
Fragment mass: 272.25389999999993
Fragment main chain atoms: [4, 14, 25, 12, 10, 8, 7, 45, 2, 19, 16, 6, 44, 1, 15, 18]
Fragment all atoms: [4, 35, 36, 14, 13, 22, 23, 49, 24, 25, 12, 43, 11, 42, 9, 40, 21, 48, 10, 41, 8, 39, 7, 45, 2, 29, 30, 31, 19, 16, 6, 44, 1, 26, 27, 28, 15, 18]
-
C2H5O2
Fragment probability: 0.97
Fragment mass: 74.0783
Fragment main chain atoms: [5, 9]
Fragment all atoms: [5, 37, 38, 17, 46, 9, 40, 20, 47]
-
C3H7O3
Fragment probability: 0.98
Fragment mass: 103.09630000000001
Fragment main chain atoms: [5, 9, 11]
Fragment all atoms: [5, 37, 38, 17, 46, 9, 40, 20, 47, 11, 42, 21, 48]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6KL | 5JIL |
| SKD | 3SLI 4X4A 2JKB 2SLI |
| 4U1 | 6CVB 5BNO |
| 4U2 | 5BNP |
| MNA | 3IYK 2P3K 2P3I 1KQR 4XL8 1HGE 2I2S 1HGH 2P3J |
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.