(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NG1
File name: alatis_output_compound.sdf
|
Formula: C8H16N1O9P1 Compound mass: 301.18710000000016 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.79
List of identified carbohydrate fragments:
-
C8H14N1O6
Fragment probability: 1.00
Fragment mass: 220.19930000000002
Fragment main chain atoms: [7, 6, 4, 17, 8, 5, 3, 30, 1, 9, 11, 13, 28, 33, 12, 27, 32]
Fragment all atoms: [7, 6, 4, 25, 2, 23, 24, 10, 31, 17, 8, 29, 18, 5, 26, 3, 30, 1, 20, 21, 22, 9, 11, 13, 28, 33, 12, 27, 32]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NG1 | 2DKD 2A2C |
| GN1 | 2OI7 6DFE 4HCQ 4OCP 4K6R 2YQH 6RYN 4RGG 6G9Y 4G3S 4OCO 2QKX |
| 491 | 4Y7U 4Y7V |
| LP5 | 5B4B 5HG6 3VQ1 4G8A 3VQ2 4GGM 3RGY 2E59 5B49 5IJD 4LKV 3MU3 4GUW 3RT4 4GF9 5B4A 5K8K 4OUG 6Q5E |
| KD2 | 5DQ9 5DQD |
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.