(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: LYR
File name: alatis_output_compound.sdf
|
Formula: C26H42N2O2 Compound mass: 414.6222000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.13
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [1, 20]
Fragment all atoms: [1, 31, 32, 33, 20]
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C2H3
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [2, 21]
Fragment all atoms: [2, 34, 35, 36, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| LYR | 5AZD 2M3G 2L6X 4XTN 5UK6 2KSY 6EID 4XTO 5VN7 5ZIH 5JSI 6RF3 4XXJ 6EDQ 4PXK 4MD2 5JRF 2J4Y 6EIG 4XTL 5VN9 4MD1 |
| AYK | 5OW7 |
| KCR | 5B78 2NDG 5HJD 5IQL 4YYN 6OIE 5B0Y 4YYK 4YYD 4YYH 5B76 6MIM 5H6Y 5IOK 5HJB 6MIN |
| XXA | 3ODI |
| YYA | 3ODL |
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.