(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BSE
File name: alatis_output_compound.sdf
|
Formula: C4H9N1O3 Compound mass: 119.11880000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.72
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C4H7N1O3
Fragment probability: 0.72
Fragment mass: 119.1188
Fragment main chain atoms: [2, 3, 4]
Fragment all atoms: [2, 11, 12, 6, 16, 3, 13, 1, 9, 10, 5, 4, 7, 8, 17]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BSE | |
| BAL | 1N2J 4Z0W 1MCH 5JR2 2IH0 1RGR 4PS1 3O3E 5ESQ 4W4Z 1S32 1EFR 2OXJ 4AQD 3C3G 1M18 3QTT 6NKP 2OXK 4XN9 6NK0 4PS0 2V8G 1MCD 6DN7 6NK1 1M1A 2A86 3HEY 1MCF 3O3A 3HEV 1N2O 5W6I 1M19 5W5U 3C3H 5W6U 3C3F 3HEW 6NK2 5W5S 1MCE 3HET 3HEU 3HEX 6DN5 |
| 62H | 5HFY |
| BIB | 1R3N 1R43 |
| MLM | 1O9O |
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.