(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DII
File name: alatis_output_compound.sdf
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Formula: C7H17O3P1 Compound mass: 180.1812000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.58
- Compound probability: 0.73
List of identified carbohydrate fragments:
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C3H7O1
Fragment probability: 0.58
Fragment mass: 59.0868
Fragment main chain atoms: [1, 6, 2]
Fragment all atoms: [1, 12, 13, 14, 6, 27, 9, 2, 15, 16, 17]
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C3H7O1
Fragment probability: 0.58
Fragment mass: 59.0868
Fragment main chain atoms: [3, 7, 4]
Fragment all atoms: [3, 18, 19, 20, 7, 28, 10, 4, 21, 22, 23]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DII | 1EZ2 1P6C |
| E8W | 6FVK 6FW1 |
| E9E | 6FWE |
| VX | 6CQY 6G0M 1VXR 5HQ3 2XQF 2XQK 6O5S 6CQZ 6CQV 6G3M 6CQT 6CQX 6CQW 2XMG 2XQJ |
| DFP | 2TGD 3F9C 1CI9 2GZS 3TT7 1TKR 3TXT 3VTA 3MH5 1DUI 1XZK 4V08 4H1D 1AT3 1DFP 1RS0 1SUE 1P8V 3MH6 |
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.