(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: I38
File name: alatis_output_compound.sdf
|
Formula: C6H11N1O3S1 Compound mass: 177.22100000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.64
- Compound probability: 0.55
List of identified carbohydrate fragments:
-
C3H5N1O2
Fragment probability: 0.64
Fragment mass: 88.08500000000001
Fragment main chain atoms: [6, 4, 1]
Fragment all atoms: [6, 9, 10, 21, 4, 19, 7, 1, 12, 13, 14]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| I38 | 2QDT |
| WJZ | 5A5Z |
| 1ZT | |
| SC2 | 2J58 2J2P 207L 5ICX 2J1G 5HPM 5NN4 |
| MCO | 1M2X 4C1C 1JT1 2FU8 4C1E 1UZF 2QDS 5ZJ2 1J37 3LUS 4C1G |
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.