(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 1BT
File name: alatis_output_compound.sdf
|
Formula: C23H18N8S1 Compound mass: 438.50690000000014 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.17
- Compound probability: 0.09
List of identified carbohydrate fragments:
-
C3H2
Fragment probability: 0.17
Fragment mass: 64.0653
Fragment main chain atoms: [4, 3, 7]
Fragment all atoms: [4, 40, 3, 39, 7]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 1BT | 4I2Q |
| G73 | 4I2P |
| T27 | 4IG3 3BGR 5CYM 3MEE 5CYQ 4IDK 4G1Q 4ICL 2ZE2 4I7G 3MEG 3QLH 4ID5 4KFB 2ZD1 4IFV 4IFY 6ELI |
| TPB | 1S6Q |
| 0C5 | 3UOJ |
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.