(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 0EA
File name: alatis_output_compound.sdf
|
Formula: C10H13N1O5 Compound mass: 227.21340000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.59
- Compound probability: 0.56
List of identified carbohydrate fragments:
-
C5H7N1O3
Fragment probability: 0.59
Fragment mass: 118.11090000000002
Fragment main chain atoms: [10, 8, 11, 1]
Fragment all atoms: [10, 16, 15, 29, 8, 23, 9, 24, 5, 14, 28, 11, 1, 17, 18, 19]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 0EA | 3UT5 |
| HTY | 3RUM |
| OMX | 3VFJ 1HHF 1HHC 3VFK 1HH3 6H8T 1HHA 4KP9 3RUM |
| DAH | 1IVV 3TEG 5XDH 4P6S 5Z0K 6EBP 5Z0F 2ZWF 2ZWE 6ON3 5Z0L 1RNR 6GP2 3TEH 5Z0I 5Z0G 6EBZ 5Z0J 2ZWG 2VH3 5Z0H 4EIS 5Z0M 6PAH |
| YNM | 2WS6 1TPS 2WS1 4GVU |
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.