(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 7HS
File name: alatis_output_compound.sdf
|
Formula: C14H28N6O3 Compound mass: 328.40940000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.45
- Compound probability: 0.65
List of identified carbohydrate fragments:
-
C10H14N2O3
Fragment probability: 0.45
Fragment mass: 184.19200000000004
Fragment main chain atoms: [9, 11, 20, 13, 12, 19, 10, 1]
Fragment all atoms: [9, 41, 21, 11, 42, 5, 33, 34, 4, 31, 32, 20, 13, 23, 12, 43, 6, 35, 36, 2, 27, 28, 19, 10, 22, 1, 24, 25, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 7HS | 5YOF 5H6V |
| 0HZ | 5YVK 1O6I 5Z54 5Z53 |
| R33 | 5WDL |
| 1ZD | |
| 2NC | 3HLO 3HBO 2AOD 3HZC 1FGC 2AVM 2AOC 3I2L 3UHL 3FSM 1FG6 2AOG 3KA2 3HAW 2AVQ 3NXE 4HVP 3IAW 6O5A 1FEJ 1FFI 3NWQ 2J9K 3BVA 2O40 3HDK 3HAU 6O57 3NYG 1FF0 3IA9 |
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.