(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: ROX
File name: alatis_output_compound.sdf
|
Formula: C41H76N2O15 Compound mass: 837.0434999999964 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.45
List of identified carbohydrate fragments:
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C6H10N1O3
Fragment probability: 1.00
Fragment mass: 144.14810000000003
Fragment main chain atoms: [32, 28, 18, 23, 54, 38, 44, 124, 130]
Fragment all atoms: [32, 28, 121, 43, 18, 107, 108, 23, 116, 3, 65, 66, 67, 54, 38, 129, 58, 44, 124, 130]
-
C7H12O4
Fragment probability: 1.00
Fragment mass: 144.1679
Fragment main chain atoms: [20, 40, 35, 27, 55, 30, 46, 127, 132]
Fragment all atoms: [20, 111, 112, 40, 9, 83, 84, 85, 51, 35, 27, 120, 7, 77, 78, 79, 55, 30, 123, 57, 46, 127, 132]
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C3H7O2
Fragment probability: 0.75
Fragment mass: 75.0862
Fragment main chain atoms: [16, 50, 13]
Fragment all atoms: [16, 103, 104, 17, 105, 106, 52, 50, 13, 95, 96, 97]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| ROX | 1JZZ |
| CTY | 1J5A 5IGW 5IGJ |
| ERY | 5JTE 1YI2 4M83 4V7U 4ZJO 2IYF 3FRQ 5IGT 6S0Z 3OHK 3OHJ 3J7Z 5IGP 3AOC 6S0X 2J0D 1JZY 4ZJQ 5JU8 4V7X 4ZJL 3J5L 5IWU 3OFR 5IGY 5YK2 5IH0 4WFN |
| EY5 | 2JJO |
| ERB | 3ZKP |
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.