(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: AQK
File name: alatis_output_compound.sdf
|
Formula: C7H14N2O4 Compound mass: 190.1965000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.65
- Compound probability: 0.85
List of identified carbohydrate fragments:
-
C6H9N1O4
Fragment probability: 0.65
Fragment mass: 146.12100000000004
Fragment main chain atoms: [6, 4, 9, 5, 7]
Fragment all atoms: [6, 11, 10, 26, 4, 20, 21, 9, 5, 22, 2, 16, 17, 1, 14, 15, 7, 13, 12, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| AQK | 5OTC |
| AQQ | 5OTA |
| MP8 | 3IPN 5AH4 5VZ2 5DKP 3MT6 6NAH 3KTK 6DJK 5W18 6DLY 6PMD 6PTV 5AGV 6PTR 6PKA 3KTI 3KTJ 6DJ8 6P81 5AH2 6DM6 5AGU 6PTH |
| 05N | 4G5G 5JBQ |
| PBE | 6D8V 2B4M 1SW1 5CVE 4J1O 1R9Q |
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.