(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: PA9
File name: alatis_output_compound.sdf
|
Formula: C9H17N2O7P1 Compound mass: 296.21360000000016 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.58
- Compound probability: 0.53
List of identified carbohydrate fragments:
-
C6H9N1O3
Fragment probability: 0.58
Fragment mass: 130.1216
Fragment main chain atoms: [9, 7, 11, 6, 1]
Fragment all atoms: [9, 14, 15, 34, 7, 31, 3, 25, 26, 2, 23, 24, 11, 6, 12, 1, 20, 21, 22]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PA9 | 3M5D 3M5C 3M4N 3M4J |
| PAO | 4AM8 2OTC 4A8P 4A8T 1OTH |
| PAL | 5G1N 1Q95 4KGZ 1ACM 4BJH 8ATC 1TTH 4KH1 1XJW 4KGX 4KGV 4KH0 1EKX 1D09 1I5O 3R7L 1F1B 1ML4 4F04 |
| 1IP | 2IPO 5O9T |
| PUW | 4A8H |
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.