(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CL8
File name: alatis_output_compound.sdf
|
Formula: C15Cl2H16N2O8 Compound mass: 423.20149999999995 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.96
- Compound probability: 0.30
List of identified carbohydrate fragments:
-
C4H5O4
Fragment probability: 0.96
Fragment mass: 117.07989999999998
Fragment main chain atoms: [11, 5, 6, 12]
Fragment all atoms: [11, 21, 20, 42, 5, 32, 33, 6, 34, 35, 12, 22, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CL8 | 2W5P 2JKN |
| CLM | 3U9F 2JKL 1USQ 4CLA 4V7T 4BN6 2JKJ 4OAD 2UXP 4OAE 3OH5 6IEY 3OFC 4V7W 1QHS 3CLA 4ZOW 1CLA 1QHY 2XAT 3JBV 1NJI 1K01 3OH7 |
| LCL | 4EJV |
| CLK | 1GRQ |
| CLC | 1GRR |
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.