(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 6JR
File name: alatis_output_compound.sdf
|
Formula: C18H16N5O7P1 Compound mass: 445.3220999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.32
List of identified carbohydrate fragments:
-
C5H7N1O4
Fragment probability: 1.00
Fragment mass: 145.1131
Fragment main chain atoms: [13, 14, 11, 29, 17]
Fragment all atoms: [13, 42, 24, 46, 14, 43, 30, 11, 41, 7, 38, 39, 28, 29, 17, 44, 23]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6JR | 5JD7 |
| 6SW | 5KHH |
| 9B7 | 5VDR |
| 35G | 1BHN 2K31 6MZB 3DBA 2OUU 5BV6 |
| PCG | 4KL1 3DYN 4Z07 1BE4 4MUV 2Q0A 5H3O 2GX5 4N9I 6CJT 5E16 1Q3E 5H5O 3CL1 1MC0 5KJZ 4QXK 6HQ7 1RL3 3OD0 3DYQ 4KU7 4KG1 5C8W 3DYL 4OFG 4D7S |
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.