(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NAK
File name: alatis_output_compound.sdf
|
Formula: C3H5N1O2 Compound mass: 87.07710000000003 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.90
- Compound probability: 0.67
List of identified carbohydrate fragments:
-
C2O2
Fragment probability: 0.90
Fragment mass: 71.05460000000001
Fragment main chain atoms: [3, 2]
Fragment all atoms: [3, 6, 5, 2]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NAK | 2MBZ 4IYO 1TZM |
| MH6 | 2L2Y 2L2X 2L2W 2MC0 3U2Q 2ZJP 2JQ7 2E49 3U6B 3CF5 1D8T 5D8H 1OLN 3U6K 4G5G 3CEP 4HP2 6MXF 5JBQ 1E9W 2C77 |
| KG7 | 6N92 6N93 |
| ALQ | 4GMB 1IUP 4GM3 4GM9 4GM8 1R6N 1QR3 |
| PPI | 4XH4 5GSM 5UX2 5FAG 1SEG 4JFZ 4UWC 6NNW 3OYP 6B5Q 2SFP 6HPP 6FK3 1UK6 4XH5 1LIE 3E5P 1ADL 1LIC 3KB6 2UYP 5A7R 1TU9 6FP6 5LY1 4CVB 5AOA 6F0O 4JG1 5GNX 4Z7E 3NKX 4JG0 4CVC 1A8S 4XH1 1UUY 1UUX 2HUB 3CU8 4H82 |
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.