(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: IM2
File name: alatis_output_compound.sdf
|
Formula: C12H19N3O4S1 Compound mass: 301.3612000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.54
- Compound probability: 0.45
List of identified carbohydrate fragments:
-
C6H10N1O2
Fragment probability: 0.54
Fragment mass: 115.13010000000001
Fragment main chain atoms: [5, 8, 7, 1]
Fragment all atoms: [5, 30, 16, 8, 33, 9, 34, 4, 28, 29, 15, 7, 32, 17, 38, 1, 21, 22, 23]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| IM2 | 4H8R 4A52 3Q81 3BFC 4BEN 5QB4 4GOG 3MZF 3UPN 4MXB 6IYW 6P97 6SKP 6MKF 3UDX 1LL5 3PBQ 5F83 1H5X 1JVJ 6MKH 4JMX 1BT5 |
| 8YF | 5YPI |
| KOL | 3Q82 |
| KE1 | 6N6Y 6N6V 6P98 |
| MER | 2ZD8 3BFG 6DMH 6I1H 4PPR 6SKQ 4EV4 1H8Y 4JF4 3Q82 3PBR |
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.