(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: LC2
File name: alatis_output_compound.sdf
|
Formula: C25H33N1O7 Compound mass: 459.5306999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.18
List of identified carbohydrate fragments:
-
C2H3O1
Fragment probability: 0.62
Fragment mass: 55.0552
Fragment main chain atoms: [4, 17]
Fragment all atoms: [4, 43, 44, 45, 17, 27]
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C3H3N1O2
Fragment probability: 0.50
Fragment mass: 71.0546
Fragment main chain atoms: [4, 17, 23]
Fragment all atoms: [4, 43, 44, 45, 17, 27, 23, 31, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| LC2 | 3PIP 3JQ4 |
| RAP | 2VCD 4DRJ 1Z58 1FAP 4DRH 5HKG 2DG9 2DG3 1C9H 2DG4 1FKL 5GPG 5FLC 3KZ7 4QT2 4DRI 4QT3 1PBK 1FKB |
| RAD | 1NSG 2FAP |
| MR8 | 4DH0 |
| ZPN | 4I4T 5SYG 5NG1 |
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.