(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MCL
File name: alatis_output_compound.sdf
|
Formula: C9H16N2O4 Compound mass: 216.23370000000014 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.93
- Compound probability: 0.27
List of identified carbohydrate fragments:
-
C2H1O2
Fragment probability: 0.93
Fragment mass: 72.06250000000001
Fragment main chain atoms: [8, 6]
Fragment all atoms: [8, 12, 13, 30, 6]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MCL | 1O5K 2L7U 3CPR 2VC6 5F1V 3LER 3N2X |
| KPI | 6GV2 4HNN 6GT8 3HIJ 6U01 3FKR 4I7W 3N2X 4MLJ 2WKJ 3TUU 5UD6 4UUI 2WPB 4IMD 2L7U 2XFW 3L21 5LKY 2WNZ 6TZU 4I7V 4NQ1 4M19 3LER 2VC6 3DU0 3A5F 5F1V 4UR7 2WNN 4AH7 4MLR 3CPR 4FHA 5KTL 4LY8 6DJT 1O5K 6DAQ 4PFM 4BWL 3S5O 5ZKA 4O0K |
| KYQ | 3C0J |
| KPF | 5A8G |
| 74P | 5T25 5T26 |
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.