(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: GCQ
File name: alatis_output_compound.sdf
|
Formula: C9F2H13N3O10P2 Compound mass: 423.15749999999997 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.35
List of identified carbohydrate fragments:
-
C5H6N1O3
Fragment probability: 1.00
Fragment mass: 128.1058
Fragment main chain atoms: [9, 6, 4, 23, 7]
Fragment all atoms: [9, 6, 32, 15, 36, 4, 31, 3, 29, 30, 22, 23, 7, 33, 14]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| GCQ | 2EUD |
| GTF | 6DW5 3MDC |
| CFZ | 3P4A 2M84 2M8A 2KWG 5SWM 3P4B 3AGV 3P4C 5DO4 3P4D |
| CFL | 2KP4 2M84 1FC8 2N89 3DD2 2LSC 6MU4 2M8A 5VOF 5VOE |
| LTP | 4QWC |
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.