(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: SG9
File name: alatis_output_compound.sdf
|
Formula: C63Cl1H95O21 Compound mass: 1223.8650000000064 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.06
List of identified carbohydrate fragments:
-
C4H6O1
Fragment probability: 0.50
Fragment mass: 68.0738
Fragment main chain atoms: [17, 18]
Fragment all atoms: [17, 124, 18, 125, 42, 158, 19, 126, 127, 67, 174]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| SG9 | 6FII |
| IVM | 3JAF 3RI5 3RHW 3RIA 3RIF 5VDI 4WVD 5VDH 4II6 |
| PXT | 2Q0U 2Q0R |
| 7BS | 4YCM |
| POU | 4O4J 4O4L 5SYC 5KMG 5SYE |
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.