(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: PSG
File name: alatis_output_compound.sdf
|
Formula: C12H15N1O7S1 Compound mass: 317.31440000000015 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.52
List of identified carbohydrate fragments:
-
C6H11O5
Fragment probability: 1.00
Fragment mass: 163.14810000000006
Fragment main chain atoms: [11, 10, 9, 8, 20, 12, 17, 31, 36, 16, 30, 35, 15, 29, 34]
Fragment all atoms: [11, 10, 9, 8, 28, 5, 26, 27, 14, 33, 20, 12, 32, 17, 31, 36, 16, 30, 35, 15, 29, 34]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PSG | 1E1F |
| OTN | 4OZO |
| GS9 | 4A6S |
| FYJ | 6D7F 6NCZ |
| IPT | 3T0B 3DYO 3VT2 1KRU 3T08 3MUZ 1LBH 3VDC 1PX4 3VD4 6SEB 1NA0 3I3D 2P9H 5BP5 1JYX 3T2P 1TLF 1NA3 4OUE 3VD9 3OGS |
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.