(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: VPM
File name: alatis_output_compound.sdf
|
Formula: C7H12O5 Compound mass: 176.16670000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.79
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C7H12O5
Fragment probability: 0.79
Fragment mass: 129.0906
Fragment main chain atoms: [5, 3, 7, 6]
Fragment all atoms: [5, 8, 9, 22, 3, 19, 20, 7, 4, 21, 1, 2, 13, 14, 15, 16, 17, 18, 12, 24, 6, 10, 11, 23]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| IPM | 5J32 3VL2 1A05 4F7I 4WUO 3VMK 3VL7 3VL3 3WZW 3WZY 4Y1P 3VML 3WZX 3VKZ 3VMJ 3WZV 3VL4 5HN6 2Y41 1HJ6 3VL6 |
| VPM | 4OV9 |
| 7A3 | 5TDF 5TET |
| MIC | 1AMI |
| ICI |
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.