(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: IU
File name: alatis_output_compound.sdf
|
Formula: C9H12I1N2O9P1 Compound mass: 450.0773999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.45
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [6, 5, 4, 21, 8]
Fragment all atoms: [6, 28, 14, 32, 5, 27, 13, 31, 4, 26, 2, 24, 25, 20, 21, 8, 29, 12]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 0AU | |
| IU | 1M5K 5ZRF 5BJO 464D 1YVP 5ZQF 5UZA 5KM4 2H0S |
| 5IT | |
| 5IU | 2H1O 6K3J 1K4S 454D 1P59 3K70 2IRF 2Q2K 1SRS 4M8O 3HOT 1A31 1ZME 4GS2 4GRE 1A6Y 2RAM 1LEI 5A3D 5L2X 1K61 1CKT 3BSU 1AIS 2BSQ 2QCH 1JJ8 1GA5 1NH2 1JJ6 1OMK 3VTK 2NLL 1BF4 |
| U25 |
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.