(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DBU
File name: alatis_output_compound.sdf
|
Formula: C4H7N1O2 Compound mass: 101.10360000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.93
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C4H5N1O2
Fragment probability: 0.50
Fragment mass: 101.10360000000001
Fragment main chain atoms: [4, 3, 2, 1]
Fragment all atoms: [4, 6, 7, 14, 3, 5, 2, 11, 1, 8, 9, 10]
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C2H1O2
Fragment probability: 0.93
Fragment mass: 70.04670000000002
Fragment main chain atoms: [4, 3]
Fragment all atoms: [4, 6, 7, 14, 3]
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C2H4
Fragment probability: 0.50
Fragment mass: 56.0862
Fragment main chain atoms: [1, 2]
Fragment all atoms: [1, 8, 9, 10, 2, 11]
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C3H4
Fragment probability: 0.33
Fragment mass: 85.08109999999999
Fragment main chain atoms: [1, 2, 3]
Fragment all atoms: [1, 8, 9, 10, 2, 11, 3]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DBU | 1W9N 2KTO 6QYW 2JQ7 2MC0 1QR3 2L2X 2L2Y 2L2Z 5Z5Q 2L2W 2KTN 5Z5R 1WCO 3CF5 5D8H 2MH5 6MXF 2JE4 4JNA 4GVU 4HP2 1E9W 1OLN 2ZJP |
| DYA | 5A8R 5G0R 6NSU 5A0Y |
| 2KZ | 4PB4 |
| MOZ | 2MBZ |
| DHA | 2KTO 2L2Y 1W9N 1WCO 2L2X 6QYU 2MH5 2L2Z 2L2W 1MQZ 6MXF 1MQY 2JQ7 1QOW 3JSK 1MQX 6QYW 2KTN 4HP2 4MXI 5OE7 1OLN 1E9W 5D8H 3FPZ 2G5Z 2ZJP 4OKF 2G2S 3CF5 1LK9 6NDT 4FN5 |
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.