(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: PG1
File name: alatis_output_compound.sdf
|
Formula: C19H23N3O7S1 Compound mass: 437.4658999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.81
- Compound probability: 0.23
List of identified carbohydrate fragments:
-
C3H3N1O3
Fragment probability: 0.81
Fragment mass: 103.07649999999998
Fragment main chain atoms: [9, 11, 16]
Fragment all atoms: [9, 44, 45, 29, 11, 46, 20, 16, 24, 25]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PG1 | 1MWT 1XA7 2IWC 6BSR |
| PNK | 3HVF 4EYF 3HUO 1MWT 1XA7 6U0Z |
| CB9 | 3N8R 3OCL 3ZGA |
| OAE | 3NFB |
| ZZ7 | 4H0D 5O2F 4RAW 5ZGQ 5ZGE 3HUN 5ZGP 4HL1 3Q6X 4HL2 5ZGR 2WKH |
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.