(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: SMA
File name: alatis_output_compound.sdf
|
Formula: C30H42O7 Compound mass: 514.6485999999998 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.55
- Compound probability: 0.46
List of identified carbohydrate fragments:
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C2H4
Fragment probability: 0.50
Fragment mass: 40.0637
Fragment main chain atoms: [1, 10]
Fragment all atoms: [1, 38, 39, 40, 10, 65]
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C2H3
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [2, 18]
Fragment all atoms: [2, 41, 42, 43, 18]
-
C11H20O2
Fragment probability: 0.55
Fragment mass: 142.19500000000002
Fragment main chain atoms: [6, 33, 22, 21, 29, 36, 9]
Fragment all atoms: [6, 53, 54, 55, 33, 22, 77, 14, 69, 12, 67, 21, 76, 5, 50, 51, 52, 29, 78, 19, 75, 3, 15, 44, 45, 46, 70, 71, 36, 9, 62, 63, 64]
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C3H4
Fragment probability: 0.33
Fragment mass: 68.1167
Fragment main chain atoms: [10, 18]
Fragment all atoms: [10, 65, 1, 38, 39, 40, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| SMA | 3H1I 3H1J 2YIU 6NIN 2QJY 1SQX 2A06 3CX5 5KLI 2QJK 2QJP 1PP9 1EZV 2IBZ 2FYN 5YJW 1PPJ 1KYO 2YBB 1KB9 3CXH 1ZRT 4PV1 2JBL |
| SIG | 2BCC 3BCC |
| TDS | 1Q90 1VF5 4H13 2E76 |
| MKU | 4Y9G 6AA5 |
| AUR | 1COW |
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.