(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: GEM
File name: alatis_output_compound.sdf
|
Formula: C7H13N3O4S1 Compound mass: 235.2603000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.96
- Compound probability: 0.53
List of identified carbohydrate fragments:
-
C4H5O4
Fragment probability: 0.96
Fragment mass: 117.0799
Fragment main chain atoms: [5, 3, 4, 6]
Fragment all atoms: [5, 11, 12, 27, 3, 20, 21, 4, 22, 6, 13, 14, 28]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| GEM | 3D67 3MN8 4A39 3V7Z 1H8L |
| CML | 2RI2 2RHZ 2RHY 2RI5 2RI3 2RHU |
| CAY | |
| CCS | 5O45 3RUL 3PQZ 1GTI 4EYZ 2JFA 1DSS 2JX4 1STF 5O4Y 3VFJ 1L2I 4W9N 3RUN 3VFK 1ERR 3DMT 3RUM 4PK0 2BJ4 6E5Z |
| ML3 | 6AZE 3C1B |
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.