(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TNX
File name: alatis_output_compound.sdf
|
Formula: C8H13N1O4S1 Compound mass: 219.25760000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.79
List of identified carbohydrate fragments:
-
C6H9N1O4
Fragment probability: 1.00
Fragment mass: 160.14750000000004
Fragment main chain atoms: [3, 13, 6, 8, 7, 5, 23, 12, 27, 22, 11, 26]
Fragment all atoms: [3, 20, 13, 6, 21, 2, 18, 19, 10, 25, 8, 7, 5, 9, 23, 12, 27, 22, 11, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TNX | 5FCZ |
| DGO | 5HJO 5M5D 5MC8 |
| LCN | 3S28 3U2W |
| 9AM | 1F8D |
| DAN | 1RV0 6CKL 1Z4V 6HFY 1Z4W 1NSD 1VCU 6MRV 1EUS 1MS1 1V3D 2HTR 1E8V 1USX 1N1V 3H73 2VW1 4X47 1N1T 1MZ6 1IVF 1F8B 1MS0 2F27 1WCQ 2VVZ 2YA6 2HTW 4YW1 4YZ2 4XOG 1NNB 2SIM 1Z50 4YZ5 2F25 1USR 4YW3 2QWC 1SLI 6S0E 1W0O 2F29 2VK6 2CEX 1MS8 1Z4Z 1W8N 4M4V |
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.