(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BHI
File name: alatis_output_compound.sdf
|
Formula: Br1C5H13O8P2 Compound mass: 343.0030000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.70
- Compound probability: 0.44
List of identified carbohydrate fragments:
-
C5H10O2
Fragment probability: 0.70
Fragment mass: 85.12400000000001
Fragment main chain atoms: [3, 2, 5, 1]
Fragment all atoms: [3, 22, 23, 13, 2, 20, 21, 5, 4, 24, 25, 7, 26, 1, 17, 18, 19]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BHI | 1Q54 1PPV |
| SBH | 1X83 1X84 |
| IPR | 1YHM 1ZW5 4DWB 2FOR 4DXJ 2ZRW 3ICM 1RQJ 4H5E 1RQI 3IBA 3ICZ 6DBZ 3DYF 4DZW 5HXT 5HXP 4E1E 2ABB 3ICK 3ICN |
| 0CH | 3UV6 |
| EIP | 2G73 1OW2 1PPW 1NFZ 3KE8 2B2K |
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.