(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: KVY
File name: alatis_output_compound.sdf
|
Formula: C22H28N8O4 Compound mass: 468.50780000000015 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.46
- Compound probability: 0.26
List of identified carbohydrate fragments:
-
C5H7N2O2
Fragment probability: 0.46
Fragment mass: 139.1548
Fragment main chain atoms: [1, 24, 19, 5, 6, 25, 20]
Fragment all atoms: [1, 36, 37, 35, 24, 19, 31, 5, 47, 48, 6, 49, 50, 25, 20, 32]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| KVY | 2KVY |
| IPY | 408D 1CVY |
| DMY | 2JT7 1JUX 267D 305D 378D 1K2Z 216D 1JTL 217D 306D 159D 304D 2DND |
| HP1 | 407D |
| NT | 2LWH 474D 195D 1DNE 473D 1VTJ 1D86 375D 101D 1D85 358D 1ZTT 1Z8V 121D 6BNA 1DVL 261D |
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.