(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 4EA
File name: alatis_output_compound.sdf
|
Formula: C23H22N4O1 Compound mass: 370.44610000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.20
- Compound probability: 0.18
List of identified carbohydrate fragments:
-
C5H4
Fragment probability: 0.20
Fragment mass: 50.0586
Fragment main chain atoms: [5, 6]
Fragment all atoms: [5, 33, 17, 7, 8, 35, 36, 6, 34]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 4EA | 2F7X |
| L20 | 2UZU 5DGZ 2JDS 2JDR 2JDV |
| 6EA | 2F7Z |
| A53 | 2GHG |
| 0AF | 3PXS 4EFR 4FB1 3PXT 4FA9 4EFP 3SJL 1MAE 3RN0 4L1Q 4O1Q 3SVW 4EFQ 4FA5 4FA4 3L4M 3SQG 4Y5R 3SLE 3RLM 1MAF 4FAN 4FAV 3PXW 3RN1 3RMZ 3ORV 4L3H |
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.