(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 6AS
File name: alatis_output_compound.sdf
|
Formula: C21H32O4S1 Compound mass: 380.5401 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.95
- Compound probability: 0.23
List of identified carbohydrate fragments:
-
C2H2O2
Fragment probability: 0.95
Fragment mass: 70.0467
Fragment main chain atoms: [18, 13]
Fragment all atoms: [18, 23, 24, 57, 13, 54]
-
C2H3
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [2, 15]
Fragment all atoms: [2, 30, 31, 32, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6AS | 3WG8 |
| A8S | 5GWO 4DSC 4OIC 5ZCG 3OQU 5MOB 4DS8 4DSB 3JRS 3KB0 5ZCH 3R6P 4MKV 3ZVU 5UJV 3K90 3QN1 3KDJ 3UJL 5MN0 5MMX 3KDI 3JRQ 3K3K 5ZCL 5GWP 3W9R 5JO2 3KB3 |
| A9S | 4JDA |
| A4H | 5OR2 |
| E2P | 1CZ2 |
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.