(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: OP0
File name: alatis_output_compound.sdf
|
Formula: C9H18N4O7S1 Compound mass: 326.3261000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.42
- Compound probability: 0.48
List of identified carbohydrate fragments:
-
C5H7N3O2
Fragment probability: 0.42
Fragment mass: 114.1255
Fragment main chain atoms: [4, 19, 12, 9]
Fragment all atoms: [4, 28, 29, 3, 26, 27, 10, 19, 12, 9, 8, 34, 2, 24, 25, 13, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| OP0 | 4X68 4X69 5X5G |
| 5VW | 5FAQ 5FAO 5FGZ |
| NXL | 4S2I 6D3G 6Q5B 4HBU 4OOY 6BPF 6H2H 5ZA2 5NE3 4HEF 4S2K 4S2J 5MNU 4WMC 6MZ1 4S2O 6MZ2 4S2N 4ZAM 6FJ1 4DF6 4ZBE 5MOZ 5MOX 6FM7 6GTH 6G9F 4WM9 6MKQ 5GWA |
| MK7 | 6QW8 6QWC 6QWB 4NK3 6QW7 6QWA 6QW9 |
| C8Y | 6B1F 6B1H 6B22 |
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.