(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: ETM
File name: alatis_output_compound.sdf
|
Formula: C5H14N1S1 Compound mass: 120.23580000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.20
- Compound probability: 0.43
List of identified carbohydrate fragments:
-
C2H6N1
Fragment probability: 0.20
Fragment mass: 87.1431
Fragment main chain atoms: [2, 6, 3]
Fragment all atoms: [2, 11, 12, 13, 6, 3, 14, 15, 16]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| ETM | 1QWZ 2C58 2XZ6 2HA7 1QXA 3TBE 2HA5 2C5G |
| DHL | 4CG4 3Q1L 3SOM 5EJ0 4PA5 2Y8D 5APR |
| SEA | |
| GL3 | 5N28 1HBN 5A8K 3M1V 3M2R 3M2U 3POT 1E6Y 1HBM 5A0Y 3M30 5A8W 5G0R 1MRO 3M2V 3SQG 5N2A 1HBU 5N1Q 1HBO 5A8R 3M32 3BII |
| ETN | 4K2Z 1TES |
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.