(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DS8
File name: alatis_output_compound.sdf
|
Formula: C13H24O7 Compound mass: 292.32450000000017 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.60
List of identified carbohydrate fragments:
-
C8H14O4
Fragment probability: 1.00
Fragment mass: 161.17520000000005
Fragment main chain atoms: [11, 13, 12, 9, 19, 6, 16, 37, 42, 18, 39, 44, 17, 38, 43]
Fragment all atoms: [11, 13, 12, 9, 35, 3, 26, 27, 7, 33, 19, 6, 32, 1, 21, 22, 23, 16, 37, 42, 18, 39, 44, 17, 38, 43]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DSQ | 6FHX |
| DS8 | 6FHY |
| GMH | 2RIC 5TV4 2FCP 3FXI 5OXR 3V0W 1QFF 6BPL 4E52 1QFG 1FCP 5OXS 4C83 5FVN 2GRX 1QJQ 1QKC 2RIB 6BPP 1FI1 4CU4 |
| 289 | 4Q1Q 2RIA |
| BGL | 1EYS 2ABM 2QJY 1RC2 4TKR 2QJK 3CAP 2QJP 1L9N 1TAQ 1TAU 5FGN |
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.