(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: PXT
File name: alatis_output_compound.sdf
|
Formula: C47H68O14 Compound mass: 857.0316999999968 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.21
List of identified carbohydrate fragments:
-
C9H12O4
Fragment probability: 1.00
Fragment mass: 140.13629999999998
Fragment main chain atoms: [24, 30, 38, 60, 44]
Fragment all atoms: [24, 112, 113, 30, 48, 38, 125, 35, 122, 25, 114, 115, 58, 60, 44, 40, 7, 126, 33, 120, 50, 128, 80, 81, 82]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PXT | 2Q0U 2Q0R |
| IVM | 3JAF 3RI5 3RHW 3RIA 3RIF 5VDI 4WVD 5VDH 4II6 |
| XBK | 2XBK |
| 7BS | 4YCM |
| XT1 | 3K7V |
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.