(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BPQ
File name: alatis_output_compound.sdf
|
Formula: C12H17N5O3 Compound mass: 279.2944000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.25
List of identified carbohydrate fragments:
-
C4H9O1
Fragment probability: 0.56
Fragment mass: 57.113899999999994
Fragment main chain atoms: [1, 12, 2]
Fragment all atoms: [1, 21, 22, 23, 12, 3, 27, 28, 29, 20, 2, 24, 25, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BPQ | 3BLL |
| PRF | 3FU2 4JF2 3RZQ 2MIY 5D5L 3S19 4GHM 2L1V 3K1V 3RZP 3BLD 3UXJ 4E2V 1EFZ 2Z1X 3Q50 4GCX 2NQZ 1PXG 1P0E 1OZQ 4RZD |
| HNG | 6E1W |
| 2KA | 4NJK |
| FDB | 4CLR |
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.