(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 1PR
File name: alatis_output_compound.sdf
|
Formula: C15H29N5O15P2 Compound mass: 581.3616999999982 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.54
List of identified carbohydrate fragments:
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C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [12, 11, 8, 35, 15]
Fragment all atoms: [12, 52, 25, 62, 11, 51, 24, 61, 8, 49, 3, 42, 43, 34, 35, 15, 53, 20]
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C5H10N1O4
Fragment probability: 0.82
Fragment mass: 132.1374
Fragment main chain atoms: [2, 7, 10, 6]
Fragment all atoms: [2, 40, 41, 33, 7, 48, 22, 59, 10, 50, 23, 60, 6, 47, 1, 38, 39, 17, 21, 58]
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C2H4O2
Fragment probability: 1.00
Fragment mass: 73.0704
Fragment main chain atoms: [2, 7]
Fragment all atoms: [2, 40, 41, 33, 7, 48, 22, 59]
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C5H10O4
Fragment probability: 0.90
Fragment mass: 103.09630000000001
Fragment main chain atoms: [2, 7, 10]
Fragment all atoms: [2, 40, 41, 33, 7, 48, 22, 59, 10, 50, 6, 47, 1, 38, 39, 21, 58, 23, 60]
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C3H6N1O2
Fragment probability: 0.71
Fragment mass: 85.1042
Fragment main chain atoms: [6, 10]
Fragment all atoms: [6, 47, 1, 38, 39, 17, 21, 58, 10, 50, 23, 60]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 1PR | 1OX5 3ZS4 |
| FAI | 2R7N |
| AC4 | |
| AMZ | 5UZ0 6OD9 5UY8 2R84 5PZW 5BTP 4XWF 1PL0 2NTL 5NXA 1M9N 4XW7 2CNQ 2QRE 4ZNP 1P4R 5DN1 4A1O 4TX9 2UV5 2R7L 2R7K |
| JLN | 4A1O 3ZZM |
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.