(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 5Y9
File name: alatis_output_compound.sdf
|
Formula: C4H9N1O1 Compound mass: 87.12000000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.57
- Compound probability: 0.83
List of identified carbohydrate fragments:
-
C3H6N1O1
Fragment probability: 0.57
Fragment mass: 101.12670000000001
Fragment main chain atoms: [1, 4, 5, 3]
Fragment all atoms: [1, 7, 8, 9, 4, 6, 5, 3, 13, 14, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NML | 2NMV |
| 5Y9 | 5HCL |
| BAE | 5E9M 4IOO |
| ACM | 3IDS 1ZDS 3S1Z 2R3D 2IQA 2B08 4IZT 2IQ9 2IPU 3UB7 1GRF 6JEB 1PEA 5D6L 2P0W 5D5A 2OZU 2IJA 3R1K 5D5B 5X7D 4IZW 2IPT 2BEO 2AII 2RH1 |
| CNM |
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.