(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 112
File name: alatis_output_compound.sdf
|
Formula: C12H19N6O13P3S1 Compound mass: 580.2972999999987 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.29
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [8, 9, 12, 29, 5]
Fragment all atoms: [8, 43, 20, 50, 9, 44, 21, 51, 12, 45, 18, 29, 5, 42, 1, 36, 37, 28]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 112 | 2GS6 2G2F 2G1T 1RQQ 1GAG |
| ZXW | 6C0I 6BUU 6NPZ |
| ATG | 1XXH 3HU2 1BIF 3EUK 1W1W 3HU1 1NJF 1K6M 4DN5 1SXJ 3C4J 3EUJ 3MWY 3HU3 2G2F 3EIH 1NLY |
| T99 | 5OYH |
| TAT | 5Y0P 1WC1 5Y0T 3MAA 1CJK 1WC6 |
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.