(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: GET
File name: alatis_output_compound.sdf
|
Formula: C20H40N4O10 Compound mass: 496.5508 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.97
List of identified carbohydrate fragments:
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C6H10N1O4
Fragment probability: 1.00
Fragment mass: 144.14810000000003
Fragment main chain atoms: [13, 17, 20, 5, 31, 19, 29, 55, 73]
Fragment all atoms: [13, 17, 59, 24, 20, 2, 38, 39, 40, 30, 74, 5, 46, 47, 31, 19, 61, 34, 29, 55, 73]
-
C6H8N2O3
Fragment probability: 1.00
Fragment mass: 160.1706
Fragment main chain atoms: [7, 4, 8, 16, 12, 15]
Fragment all atoms: [7, 49, 21, 4, 44, 45, 8, 50, 22, 16, 58, 34, 12, 54, 28, 72, 15, 57, 33]
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C7H12N1O5
Fragment probability: 1.00
Fragment mass: 177.15480000000005
Fragment main chain atoms: [11, 10, 9, 18, 32, 14, 27, 53, 71, 26, 52, 70]
Fragment all atoms: [11, 10, 9, 51, 23, 18, 60, 33, 32, 14, 56, 6, 48, 1, 35, 36, 37, 25, 69, 27, 53, 71, 26, 52, 70]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| GET | 4P3S 5NDG 5Z71 5ZEI 5XZ1 4WCQ 3TD1 4UKZ 5C4K 1NJJ 4K32 1MWL 5U18 4U4O |
| LLL | 5OBM 6MN1 4V55 2QBH 6MN5 4V53 2ET3 2QBB 4LF4 2QBC 3HAM 6NP3 2QB9 6NTJ 2QBA 2QBK 2QBI 3R80 2QBJ 4LF9 |
| JIA | 5Z8A |
| 827 | 5U19 |
| 7QM | 5U1I 5U0T |
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.