(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: VER
File name: alatis_output_compound.sdf
|
Formula: C30Fe1H27N4O3 Compound mass: 547.4042999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.11
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [1, 7]
Fragment all atoms: [1, 38, 39, 7, 54]
-
C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [2, 8]
Fragment all atoms: [2, 40, 41, 8, 55]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| VER | 1TWN 1TWR |
| HEV | 1EQD 1ML7 1ERX |
| MHM | |
| CCH | 1BEP |
| HEB | 2KSC 4J20 4L36 6A6Q 4MAX 5DOQ 3WNU 4Y7S 1QQ3 4I0V 4L2M 6RKO 5IR6 2ACZ 4PAE 6RX4 3X16 |
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.