(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: KBA
File name: alatis_output_compound.sdf
|
Formula: C10H17N3O5 Compound mass: 259.2584000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.61
List of identified carbohydrate fragments:
-
C6H11O5
Fragment probability: 1.00
Fragment mass: 163.14810000000006
Fragment main chain atoms: [7, 8, 9, 10, 18, 6, 29, 14, 33, 30, 15, 34, 31, 16, 35]
Fragment all atoms: [7, 8, 9, 10, 32, 17, 18, 6, 28, 1, 19, 20, 21, 29, 14, 33, 30, 15, 34, 31, 16, 35]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| KBA | 6GY9 |
| AD7 | 2RJ4 2RJ9 |
| N57 | 5VCJ |
| KAN | 1M4I 4FEW 4GKI 2ESI 3R81 1ND4 4FEU 4GKH 4FEV 4WQL 3R82 4FEX 6BFH 5IQB 3VCQ 1KNY 1L8T 4DFU 4OKN 3KP5 4DFB 4EM0 3Q5R 3SG9 4QC6 6O5U 6CTZ 3U6T |
| 84D | 6CAV |
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.