(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2IG
File name: alatis_output_compound.sdf
|
Formula: C22H25N5O1 Compound mass: 375.4658000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.18
List of identified carbohydrate fragments:
-
C4H9O1
Fragment probability: 0.56
Fragment mass: 59.0868
Fragment main chain atoms: [12, 28, 2]
Fragment all atoms: [12, 47, 48, 6, 39, 40, 11, 45, 46, 28, 2, 32, 33, 34]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 2IG | 2G1O |
| L1B | 2G21 |
| CP7 | 2BLB 2BLC |
| CP6 | 3QGT 6AOG 6NNI 3QFX 3LMY 4KM0 3UM5 3QG2 1J3J 2BL9 2BLA |
| 9RR | 6A2P 6A2O |
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.