(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: INT
File name: alatis_output_compound.sdf
|
Formula: C25H33N3O5 Compound mass: 455.5453 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.45
- Compound probability: 0.76
List of identified carbohydrate fragments:
-
C17H22N3O5
Fragment probability: 0.43
Fragment mass: 283.2798
Fragment main chain atoms: [15, 21, 27, 24, 22, 28, 23, 18, 26, 25, 33, 16]
Fragment all atoms: [15, 55, 56, 29, 66, 21, 61, 14, 53, 54, 19, 27, 24, 31, 22, 62, 17, 59, 1, 2, 34, 35, 36, 37, 38, 39, 28, 23, 30, 18, 60, 3, 40, 41, 42, 26, 25, 32, 33, 16, 57, 58, 20, 12, 13, 51, 52]
-
C9H14N2O2
Fragment probability: 0.45
Fragment mass: 172.22420000000002
Fragment main chain atoms: [15, 21, 27, 24, 22, 17, 1]
Fragment all atoms: [15, 55, 56, 29, 66, 21, 61, 14, 53, 54, 19, 27, 24, 31, 22, 62, 28, 17, 59, 2, 37, 38, 39, 1, 34, 35, 36]
-
C12H18N3O3
Fragment probability: 0.44
Fragment mass: 213.23310000000006
Fragment main chain atoms: [15, 21, 27, 24, 22, 28, 23, 18, 3]
Fragment all atoms: [15, 55, 56, 29, 66, 21, 61, 14, 53, 54, 19, 27, 24, 31, 22, 62, 17, 59, 1, 2, 34, 35, 36, 37, 38, 39, 28, 23, 30, 18, 60, 26, 3, 40, 41, 42]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| INT | |
| 1BH | 1BH6 |
| BD5 | 3HXB |
| 3TL | 4TVH 3KFS 3KFR 3KF0 1B11 4K4Q 2AZC 2AZB 2AZ8 5VCK 5FIV 6FIV 2P3A 3TLH 5W5W 3KFN 2P3C 2AZ9 3SLZ 4K4P 4K4R 2P3D 2P3B 3KFP 5VEA 2HAH |
| EP9 | 3OKJ |
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.