(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NCD
File name: alatis_output_compound.sdf
|
Formula: C5H8N2O5 Compound mass: 176.12710000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.86
- Compound probability: 0.75
List of identified carbohydrate fragments:
-
C4H5N1O4
Fragment probability: 0.86
Fragment mass: 132.0945
Fragment main chain atoms: [3, 1, 2, 4]
Fragment all atoms: [3, 8, 9, 19, 1, 13, 14, 2, 15, 7, 4, 10, 11, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NCD | 1R0C 2Z26 2Z28 2Z2A 2Z29 6HFR 4C6D 6HFS 2Z24 4C6K 3MJM 2Z25 4C6J 4C6F 4YIW 4C6I 1J79 6HFU 1XGE 4C6N 2Z27 4C6E 4C6Q |
| C5S | 6AZS |
| CDV | 1UF7 |
| URQ | 4LCQ |
| URP | 5THW 2V8H 2V8V 2FVM 4LCR |
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.