(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: GSE
File name: alatis_output_compound.sdf
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Formula: C6H14N1O8P1 Compound mass: 259.15050000000014 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.98
- Compound probability: 0.88
List of identified carbohydrate fragments:
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C3H7O3
Fragment probability: 0.98
Fragment mass: 91.0856
Fragment main chain atoms: [1, 4, 2]
Fragment all atoms: [1, 17, 18, 8, 27, 4, 23, 9, 28, 2, 19, 20, 14]
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C6H10N1O4
Fragment probability: 0.69
Fragment mass: 214.13310000000004
Fragment main chain atoms: [1, 4, 2, 14, 16, 15, 3]
Fragment all atoms: [1, 17, 18, 8, 27, 4, 23, 9, 28, 2, 19, 20, 14, 16, 15, 3, 21, 22, 5, 24, 6, 7]
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C6H11N1O6
Fragment probability: 0.92
Fragment mass: 259.1505000000001
Fragment main chain atoms: [1, 4, 2, 14, 16, 15, 3, 5, 6]
Fragment all atoms: [1, 17, 18, 8, 27, 4, 23, 9, 28, 2, 19, 20, 14, 16, 15, 3, 21, 22, 5, 24, 7, 6, 10, 11, 29]
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C4H5N1O2
Fragment probability: 0.50
Fragment mass: 183.0993
Fragment main chain atoms: [2, 14, 16, 15, 3]
Fragment all atoms: [2, 19, 20, 14, 16, 15, 3, 21, 22, 5, 24, 6, 7]
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C4H6N1O4
Fragment probability: 0.87
Fragment mass: 228.11670000000004
Fragment main chain atoms: [2, 14, 16, 15, 3, 5, 6]
Fragment all atoms: [2, 19, 20, 14, 16, 15, 3, 21, 22, 5, 24, 7, 6, 10, 11, 29]
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C3H4N1O3
Fragment probability: 0.83
Fragment mass: 104.08439999999999
Fragment main chain atoms: [3, 5, 6]
Fragment all atoms: [3, 21, 22, 15, 5, 24, 7, 6, 10, 11, 29]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| GSE | 1A8A |
| MIS | 3GCN 2RCE 3GDS 3LH3 3GDV 2DFP 5HCU 1A2Q 2Z2X 2JGM 5DTG 1PPZ 3GDU 1GNV 5PTP 5DTJ 3GCO 4PKA |
| SDP | 4FLM 1J00 3M83 6H19 3C6B |
| SVY | 2QM0 4JVV 2JGI |
| MIR | 4OYL 3QPC 3HP4 3QPA |
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.