(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CGQ
File name: alatis_output_compound.sdf
|
Formula: C17H22N9 Compound mass: 352.41600000000017 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.09
- Compound probability: 0.31
List of identified carbohydrate fragments:
-
C3H2N5
Fragment probability: 0.09
Fragment mass: 136.1344
Fragment main chain atoms: [9, 23, 25, 17, 26, 24, 10]
Fragment all atoms: [9, 35, 23, 25, 17, 22, 26, 24, 10, 36]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CGQ | 1M6F 5TVF 2G0E |
| CG | 1I7M |
| 3FZ | 3A7V |
| 00S | 6HZA 6HLE 4OMD 4OMC 6EQV 4RYD 5JXH 6HZB 6EQW 5JXJ 5ZOB 6HZC 6HZD 6EQX 6HLB 6HLD |
| 4BZ | 1S6H 3MP8 |
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.