(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: R1F
File name: alatis_output_compound.sdf
|
Formula: C16H22N1O3S2 Compound mass: 340.4799000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.00
- Compound probability: 0.00
List of identified carbohydrate fragments:
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| R1F | 1ZUR |
| R1B | 1ZWN |
| MTN | 2N2K 2K3M 2KSQ 3V3X 1RF8 2JXN 5BMG 2IGC 3IFX 2W8H 5BMH 2OU8 5JDT 3RGN 3G3X 4EK1 2Q9E 2OU9 2XIU 2Q9D 2CUU 3M8B 5BMI 1ZYT 2NTH 3RGM 3G3W 2VER 6N87 5UUI 5G27 3MPN 4WWL 3M8D 3G3V 3STZ 2XGA 3MPQ |
| R7A | 2A4T 2NTG |
| 3X9 | 2MWS |
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.