(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NDS
File name: alatis_output_compound.sdf
|
Formula: C7H17N1O3S1 Compound mass: 195.2791000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.29
- Compound probability: 0.33
List of identified carbohydrate fragments:
-
C3H8N1
Fragment probability: 0.29
Fragment mass: 101.1696
Fragment main chain atoms: [1, 4, 8, 3]
Fragment all atoms: [1, 13, 14, 15, 4, 22, 23, 8, 3, 19, 20, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NDS | 5NX7 2NP5 3IJC 5NX6 1TCV 4IRZ 2V42 1U3C 1U3D |
| NSB | 2A5X |
| NDB | 5U77 3KBO |
| T3A | 2R45 2R4E 1ZDY 2R46 6CIG |
| KH2 | 5HZR 4DMO 4YU5 5KKW |
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.