(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: PYT
File name: alatis_output_compound.sdf
|
Formula: C3H6N2O1 Compound mass: 86.09230000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.25
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C3H2N2O1
Fragment probability: 0.25
Fragment mass: 70.0698
Fragment main chain atoms: [1, 2, 3]
Fragment all atoms: [1, 7, 8, 2, 4, 3, 6, 5]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PYT | |
| 1HC | 4IZV 4IZU |
| GM1 | 3AJN |
| 6R3 | 5K2Z |
| DHA | 2KTO 2L2Y 1W9N 1WCO 2L2X 6QYU 2MH5 2L2Z 2L2W 1MQZ 6MXF 1MQY 2JQ7 1QOW 3JSK 1MQX 6QYW 2KTN 4HP2 4MXI 5OE7 1OLN 1E9W 5D8H 3FPZ 2G5Z 2ZJP 4OKF 2G2S 3CF5 1LK9 6NDT 4FN5 |
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.