(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: C2X
File name: alatis_output_compound.sdf
|
Formula: C51H72N21O29P5 Compound mass: 1598.1068000000034 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.28
List of identified carbohydrate fragments:
-
C5H6N1O4
Fragment probability: 1.00
Fragment mass: 144.1052
Fragment main chain atoms: [34, 26, 95, 48, 37]
Fragment all atoms: [34, 153, 98, 26, 150, 15, 137, 138, 91, 95, 48, 160, 71, 37, 156, 85]
-
C5H6N1O4
Fragment probability: 1.00
Fragment mass: 144.1052
Fragment main chain atoms: [28, 94, 47, 39, 36]
Fragment all atoms: [28, 152, 17, 141, 142, 93, 94, 47, 159, 70, 39, 158, 87, 36, 155, 100]
-
C5H6N1O4
Fragment probability: 1.00
Fragment mass: 144.1052
Fragment main chain atoms: [27, 96, 49, 38, 35]
Fragment all atoms: [27, 151, 16, 139, 140, 92, 96, 49, 161, 72, 38, 157, 86, 35, 154, 99]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| C2X | 3HIW 3HIO |
| DYN | 3HIT |
| 1SY | 6NT7 5VDP 4LEZ 6NT8 6DNK 4LOJ 4O67 6MJX 5CFQ 6A06 5GRM 4KSY 4LOH |
| 4UR | 5BQX |
| 9BG | 5VDQ 6EA9 |
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.