(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TMR
File name: alatis_output_compound.sdf
|
Formula: C7H14O3S1 Compound mass: 178.24870000000007 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.82
List of identified carbohydrate fragments:
-
C6H11O3
Fragment probability: 1.00
Fragment mass: 131.14930000000004
Fragment main chain atoms: [10, 6, 3, 5, 7, 4, 9, 22, 25, 8, 21, 24]
Fragment all atoms: [10, 6, 3, 18, 19, 5, 7, 23, 4, 20, 1, 12, 13, 14, 9, 22, 25, 8, 21, 24]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TMR | 1PIK |
| DSR | 2PIK 2L65 |
| MA2 | 1JFH |
| SGC | 1UP3 1QK2 4ZZT 1KFG 1G9J 1QJW 4ZZU 2BOG 2QNO 1H5V 1QM5 1GZ1 1E5J 1UOZ 2BOD 1P6W 1Q2E 1FCE 1OCJ 1OC7 1OC5 |
| GSD |
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.