(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: IRS
File name: alatis_output_compound.sdf
|
Formula: C4H9N1 Compound mass: 71.12060000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.60
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 55.098099999999995
Fragment main chain atoms: [2, 4]
Fragment all atoms: [2, 8, 9, 10, 4]
-
C2H2
Fragment probability: 0.25
Fragment mass: 55.098099999999995
Fragment main chain atoms: [1, 4]
Fragment all atoms: [1, 6, 7, 4]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| IRS | |
| AYE | 4UEL 5E6J 6HEI 5JP1 6FGE 6FFA 4UF6 5JZE 5JP3 5TL7 6H7P 5CHV 6H4H 6EI1 6BI8 2ZYP 6HEK 5JQS 5OHN 3ZNH 5W8U 5OHK 6GZS 5TL6 5W8T 5LRX 6FDK 5L8W |
| 3CN | 5SXU 3C0R 3PT2 4RF0 3PRM 5CAW 3PRP 6GLC 5N2W 3PSE 4HXD 4RF1 5N38 3BY4 4IUM |
| NPT | |
| IBN | 2QDY |
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.