(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MND
File name: alatis_output_compound.sdf
|
Formula: C5H10N2O3 Compound mass: 146.14410000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.54
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C5H7N2O3
Fragment probability: 0.54
Fragment mass: 146.1441
Fragment main chain atoms: [5, 3, 2, 4, 7, 1]
Fragment all atoms: [5, 9, 10, 20, 3, 16, 6, 2, 14, 15, 4, 8, 7, 1, 11, 12, 13]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MND | 2RQO |
| MEN | 6KGX 1HA7 3DBJ 5TOU 5NB4 5FVB 4Q70 4F0T 1B33 5TJF 1JBO 3U6K 1B8D 5NB3 2BV8 3L0F 3O18 4H0M 4LMS 4F0U 4YJJ 1CPC 5AQD 1GH0 3O2C 3U6B 1EYX 1QGW 3V58 4Z8K 1XF6 1ALL 3JBB 6HRN 3V57 2VJH 5UVK 6JPR 1KTP 4PO5 1D8T 4RMP 3U2Q 2V8A 5MJQ 1XG0 4N6S 2VJT 1I7Y 4GXE 3KVS 1PHN 4GY3 2C77 4ZIZ 5MJM 5O7M 3BRP 5MJP |
| DMH | 1NKK 1NJT |
| HTN | 2RQO |
| 7CC |
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.