(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: ABT
File name: alatis_output_compound.sdf
|
Formula: B1C10H17N5O12P3 Compound mass: 502.9999999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.29
List of identified carbohydrate fragments:
-
C5H7N2O2
Fragment probability: 1.00
Fragment mass: 127.12099999999998
Fragment main chain atoms: [2, 6, 7, 26, 8]
Fragment all atoms: [2, 35, 36, 6, 40, 14, 7, 41, 4, 38, 39, 25, 26, 8, 42, 16]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| ABT | 1MN7 |
| AZT | 8ICO 5I42 3V4I 6ERM |
| AZD | 1LWX |
| ATM | 4EAQ 2TMK 1E98 1N5Y 5I3U 1W2H 2WWI 3KLG 1E9D 3V6D 1E9B 4GMD 3V4I 5HP1 2JAU 3V81 1N6Q 2WWG 1E99 3KLH |
| TBD | 1F6T |
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.