(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BCZ
File name: alatis_output_compound.sdf
|
Formula: C15H28N4O4 Compound mass: 328.4061000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.57
List of identified carbohydrate fragments:
-
C8H10N2O3
Fragment probability: 1.00
Fragment mass: 171.1734
Fragment main chain atoms: [10, 6, 9, 13, 11]
Fragment all atoms: [10, 41, 19, 6, 37, 38, 9, 40, 14, 22, 23, 51, 13, 44, 21, 50, 11, 42, 12, 43, 8, 39, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BCZ | 3K39 1L7F 2HTU 1L7G 1L7H 3K37 4MX0 2F10 4MWV |
| CPQ | 6ISP 1IMX 3VAK 2REW 3VAI 3VAM 3VAF 4TU7 1I7G 3VAG 4TU8 3VAH 4TU9 4AYC 3VAJ |
| NAY | 1F74 |
| SI3 | 4BWL 6RD1 4IMF |
| G3M | 6DAZ |
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.