(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: PQQ
File name: alatis_output_compound.sdf
|
Formula: C14H6N2O8 Compound mass: 330.20579999999995 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.00
- Compound probability: 0.00
List of identified carbohydrate fragments:
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PQQ | 6FKW 1LRW 1H4J 2D0V 4NY7 1OTW 1KB0 3HML 3HLX 1W6S 1CRU 2AD7 1H4I 6JWF 4AAH 4TQO 6DAM 2AD6 1G72 1FLG 2AD8 1CQ1 1C9U 1YIQ 4MAE 4MH1 4CVC 4CVB 5XM3 1KV9 3DAS 3A9H |
| 10T | 3O9V |
| L8I | 3M2W |
| QZE | 4UNR |
| 2CC | 3A1L |
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.