(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 3S5
File name: alatis_output_compound.sdf
|
Formula: C3H9N3O3S1 Compound mass: 167.18650000000002 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 |
| 3S5 | 4WOE |
| ASZ | 2XE5 |
| TAU | 5AVF 3V39 6EDH 1OTJ 2BJF 3UYW 1GQW 4FCF 6J64 1GY9 4FOQ 4M8O 1OS7 2BZ1 |
| PIN | 1JOF 1ECG 2G09 4DXG 1ECF 1T5C 4FTW 2G06 5JK5 5AEC 5JK8 5JK6 1V5D 5OFK 5CS5 1CML |
| NES | 1ELV 3WYC 1YNL |
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
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- 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.