(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CXB
File name: alatis_output_compound.sdf
|
Formula: B1C7H11N4O4S1 Compound mass: 258.0622000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.41
List of identified carbohydrate fragments:
-
C2H3N1O1
Fragment probability: 0.50
Fragment mass: 97.072
Fragment main chain atoms: [1, 16, 12, 5]
Fragment all atoms: [1, 18, 19, 20, 16, 12, 5]
-
C2N1O1
Fragment probability: 0.20
Fragment mass: 66.0382
Fragment main chain atoms: [5, 6]
Fragment all atoms: [5, 6, 13, 10]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CXB | 1NYM |
| CB4 | 1YLZ 1YLY 1M40 4UA9 5CHM 3MKE 1IEM 5GLD 5GLB 1JWV |
| CZ6 | 3MKE |
| PTX | 1RGY 1RGZ |
| AZR | 3PBS 5HLB 5G18 4WBG 4X53 1FR6 3UE0 5KSC 2ZQC |
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.