(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BGQ
File name: alatis_output_compound.sdf
|
Formula: C4H9O3 Compound mass: 105.11210000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.81
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C4H9O3
Fragment probability: 0.81
Fragment mass: 105.1121
Fragment main chain atoms: [2, 1, 4, 3]
Fragment all atoms: [2, 10, 11, 5, 15, 1, 8, 9, 4, 14, 7, 16, 3, 12, 13, 6]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BGQ | 4V1K |
| DTL | 1H16 1H17 1H18 2AAW |
| MRY | 5U3D 5HHF 5U5F 3PYM 5T1K 1XR2 3NWA 3NW8 4HSI 1XDJ 1XPG 3FSU 1T7L 3LQF 3NWF 5U6A 5U5M 3FST 3NWD 5EUK 6UGV |
| 3VB | 4RSM |
| MQD | 1OAD |
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.