(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: ELA
File name: alatis_output_compound.sdf
|
Formula: C18H34O2 Compound mass: 282.46000000000015 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.42
- Compound probability: 0.30
List of identified carbohydrate fragments:
-
C6H10
Fragment probability: 0.42
Fragment mass: 54.090199999999996
Fragment main chain atoms: [9, 10]
Fragment all atoms: [9, 38, 8, 36, 37, 7, 34, 35, 10, 39, 11, 40, 41, 12, 42, 43]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PAM | 6PEQ 1YH8 1YHC 1IZO 2UUH 3LEO 6UCB 1FAG 6AHY 5BVT 4JCZ 1SMJ 3PP6 4X6D 1UVB 3PPT 6OMW 5URY 1FK3 3HKK 5UWG 5OKL 6C0B 4MLO 3GBG 3EKD 4F0A 4JRZ 4UZQ 4JC7 3ZUI |
| OLI | |
| MYZ | 4UZL |
| NER | 2EUK 5URV |
| 02U | 3S04 |
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.