(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 1KA
File name: alatis_output_compound.sdf
|
Formula: C4H8O3 Compound mass: 104.10420000000003 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.88
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C4H8O3
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [1, 3, 7, 4, 2]
Fragment all atoms: [1, 8, 5, 3, 11, 12, 7, 4, 13, 14, 2, 9, 10, 6, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 1KA | 6DR8 3ZLV 5AP5 3ZLU 5BQI 4I9B 5FYI 5BQH |
| VKC | 4CCW |
| OEG | 2R00 |
| P4C | 3TOY 2B2N 2J3F 2J3U 4IP8 2WQL 2Y6N 2J3G 3L9V 2F08 8CHO 2J1G 4D3D 3RDB 3CZ9 4IP9 2BR4 4UC1 5NIW 5AP0 4K3S 3DUV 3RCL 3EZL 4B80 |
| OP2 | 4BN4 |
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.