(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 60F
File name: alatis_output_compound.sdf
|
Formula: C12H13N1O4S1 Compound mass: 267.3004000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.50
List of identified carbohydrate fragments:
-
C4H4N1O3
Fragment probability: 0.56
Fragment mass: 145.1793
Fragment main chain atoms: [12, 10, 7, 18, 11]
Fragment all atoms: [12, 16, 17, 31, 10, 27, 13, 7, 25, 26, 18, 11, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 60F | 6P5E 5HD3 5HD5 6OP5 5HDC 6P5G 6P5D 6P5F 5HDS 5HDD 6P4I 6CO0 |
| 07O | 3U19 |
| ZBZ | 5UCD 3LNS |
| 6KM | 5JFN |
| SCY | 6AQP 2BV5 1NL7 5W40 1M4S 4NHD 1XPK 4X0O 5J7I 1XPM 1MJA 5MG5 4MVJ 1QFL 5G3P 4Z19 1HNH 6ARE 3IL3 6BN2 4UBV 1XPL 3D5K 1DM3 2P8U 2F2S 3IL6 2FA3 3P41 3OIN 5M3K 5HWP |
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.