(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: EPN
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: 0.75
- Compound probability: 0.36
List of identified carbohydrate fragments:
-
C3H7O2
Fragment probability: 0.75
Fragment mass: 75.08619999999999
Fragment main chain atoms: [6, 1, 7]
Fragment all atoms: [6, 21, 22, 11, 25, 1, 15, 16, 7, 23, 24, 14]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| EPN | 2SAM |
| K4V | 6MVU |
| PNR | 4Q8S |
| F0M | 6CH5 |
| NPO | 5CHQ 6FJG 3MK1 5K4K 5BXJ 3ETT 3U3R 3AYD 43CA 5T0A 3M3E 4NDZ 2ZYW 5T05 3ASS 3QVU 3Q3N 3M3C 3ASQ 4UWT 5M4O 2I10 5HC2 3A70 2D20 5FRX 5T03 1Z44 3MK0 5HC0 4XPS 1LS6 3AST 5XH2 4EKQ 1VAH 5E97 5J50 3M3O 3ASR 2ZYV 5E98 2ZVP 2WGZ 1YEK 5K4M 4BN8 |
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.