(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 3BV
File name: alatis_output_compound.sdf
|
Formula: C40H61N5O7 Compound mass: 723.9391999999968 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.70
- Compound probability: 0.13
List of identified carbohydrate fragments:
-
C5H10O2
Fragment probability: 0.70
Fragment mass: 89.1127
Fragment main chain atoms: [26, 29, 5]
Fragment all atoms: [26, 98, 99, 46, 112, 29, 102, 37, 107, 33, 104, 48, 113, 5, 65, 66, 67]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 3BV | 4QWR 5FGD 4QW4 5FGG 4QWG 5CZ9 4QWL 5FGE 5D0S 4QWS 5D0V 5FHS 4QWI 5D0Z 4R67 5L65 5CZ5 4QWK 4QW6 5L5E 4QW5 4QWF 5FGF 5L5Y 4QW7 4QWJ 5CZ8 5FGI |
| GWZ | 6HWE |
| GW2 | 6HVY |
| 79L | 5L5P 5L6A |
| 04C | 4QWX 4QZ1 4QZ6 3UNB 4QZ2 4QZ3 4QZX 4QXJ 5L6B 5CGI 3UNF 3UN4 5L5D 4QZ5 5L5U 4QZ7 4QZ0 4QZW 5L63 4QZ4 5L5X |
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.