(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: XYL
File name: alatis_output_compound.sdf
|
Formula: C5H12O5 Compound mass: 152.14530000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.98
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C5H12O5
Fragment probability: 0.98
Fragment mass: 152.14530000000005
Fragment main chain atoms: [1, 3, 5, 4, 2]
Fragment all atoms: [1, 11, 12, 6, 18, 3, 15, 8, 20, 5, 17, 10, 22, 4, 16, 9, 21, 2, 13, 14, 7, 19]
-
C3H7O3
Fragment probability: 0.98
Fragment mass: 104.10420000000002
Fragment main chain atoms: [1, 3, 5]
Fragment all atoms: [1, 11, 12, 6, 18, 3, 15, 8, 20, 5, 17, 10, 22]
-
C2H5O2
Fragment probability: 0.97
Fragment mass: 74.0783
Fragment main chain atoms: [2, 4]
Fragment all atoms: [2, 13, 14, 7, 19, 4, 16, 9, 21]
-
C5H11O4
Fragment probability: 0.85
Fragment mass: 104.10420000000002
Fragment main chain atoms: [2, 4, 5]
Fragment all atoms: [2, 13, 14, 7, 19, 4, 16, 9, 21, 5, 17, 3, 15, 1, 11, 12, 8, 20, 10, 22]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| XYL | 5XIA 5Y4J 1XIN 1XIM 1XLJ 3MJ4 4XWH 2B4C 1S5N 1W3Y 4GNA 1XLD 5NH6 2VFS 1LTE 2XIM 1XIG 4RS3 1FX5 1XLM 1NJR 3M1C 3IAG 3GNX 1XLC 1XLG 2XIS 3OXH 3LBW 4DUO |
| RB0 | 4Q0S 4F2D 5IAI |
| MQD | 1OAD |
| XXD | 3UK4 |
| X9X | 4WT7 |
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.