(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: F7H
File name: alatis_output_compound.sdf
|
Formula: C13H17N3O4 Compound mass: 279.2911000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.55
List of identified carbohydrate fragments:
-
C8H11O3
Fragment probability: 1.00
Fragment mass: 122.16399999999999
Fragment main chain atoms: [12, 2, 7, 13, 10]
Fragment all atoms: [12, 4, 28, 29, 8, 32, 18, 36, 2, 24, 25, 7, 31, 3, 26, 27, 13, 19, 37, 10, 33, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| F7H | 6GPI 6GMY 6GN4 |
| MCY | 1BAE 2KKK 106D 3KFX 1RME 145D 2AWV 1A83 1Q2T 1G22 |
| LDC | 2NO7 |
| DCZ | 5OCZ 5OE1 6ALU 6ALT 5ODM 2Z6Q 6RIO 6ALS 2A30 5ODF 1RMY 3QBA 2VP5 1VQ5 3UGW 2A2Z 1P61 5FBD 5FBG 1VQP 1P60 2NO1 1J90 |
| LKC | 1H0Q |
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.