(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: GAV
File name: alatis_output_compound.sdf
|
Formula: C10H16N5O13P3S1 Compound mass: 539.245499999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.31
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [5, 6, 9, 26, 3]
Fragment all atoms: [5, 37, 16, 43, 6, 38, 17, 44, 9, 39, 15, 26, 3, 36, 1, 33, 34, 25]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| GAV | 4ZVF 4H54 2V0N 4ISZ |
| 6VQ | 6AM0 5KQ4 |
| T8T | 4BZC 6OIW |
| G5J | 6DCC |
| GP3 | 1CKO 6AZ4 6BMD 5THA 5UEE 2P3Q 2JHA 3ELW |
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.