(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MDF
File name: alatis_output_compound.sdf
|
Formula: C9H11N1O4 Compound mass: 197.18750000000009 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.44
- Compound probability: 0.50
List of identified carbohydrate fragments:
-
C4H4N1O2
Fragment probability: 0.44
Fragment mass: 72.08560000000001
Fragment main chain atoms: [9, 14, 1]
Fragment all atoms: [9, 8, 21, 5, 10, 13, 14, 1, 15, 16, 17]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MDF | 3RUM |
| 3FG | 4K3T 1GAC 2XAD 1HH3 3MG9 5AWV 1GHG 1HHC 1AA5 1FVM 3VFJ 1GO6 1HHU 1HHA 3MGB 3VFK 1QD8 3RUN 2WDX 4MFQ 1SHO 1RRV 4EEC 4MFP 5M2H 4PK0 1HHZ 4MFL 4PJZ 1HHF 1PN3 1HHY 1PNV 1C0Q 1C0R 5M2K |
| D3P | 1W7R 1W7Q |
| MP4 | 3RUM |
| XQI | 2YE2 2YEI |
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.