(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: B3K
File name: alatis_output_compound.sdf
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Formula: C7H16N2O2 Compound mass: 160.2135000000001 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 |
| B3K | 4OZA 5HI1 3C3G 5HFY 4KGR 5US3 5HG2 6E5J 4OZB 3HET 3C3F 3HEZ 3HEU 4OZC 4XNA 2OXJ 5I1P 2OXK 3HEW 3HEV |
| AFC | 2IGZ |
| 00V | |
| KBE | 4KIY 4V7M 4KCY 3SFS 4V9L 3J5T 3J5X 4V9P 4KJ8 3KNH 4V9J 3KNL 4KJ4 4V9O 4V7L 3KNN 4KJ2 4KD8 4V9K 4KBT 5V93 4KBV 4V85 4KJ0 4V7D 4KJA 4V7C 4KD0 4KJ6 3KNJ 4KDA |
| XCP | 3HEW 3HF0 5I1O 3C3H 3O43 3F4Z 5AGX 5AGW 4OZC 3FDM 3G7A 3HEY 3HEV 4WPB 3HEU 3HET 3O3Y 4OZB 5CGN 3F50 5VTJ 3O40 4HJD 3O3Z 3HEX 5CGO |
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.