(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: ME6
File name: alatis_output_compound.sdf
|
Formula: C10H17N3O7P1 Compound mass: 322.2310000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.43
List of identified carbohydrate fragments:
-
C5H8N1O3
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [4, 6, 7, 20, 9]
Fragment all atoms: [4, 27, 28, 6, 31, 14, 36, 7, 32, 5, 29, 30, 19, 20, 9, 33, 13]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| ME6 | 3RZH 3I3M 3RB4 3O1M 3RBD 3RB6 3RBE 3H8X 3I49 3RZJ |
| MDQ | 3O1S |
| DFC | |
| DCM | 2JAT 1P3X 4P9C 5ARL 5JP9 5W0U 2QRN 5MQT 6A46 5XPD 6A9A 5MQL 1B5D 1B5E 5FBF 5ZRG 1NJC 1NJA 2D7H 1NJE 3G2R |
| 0DC | 1R4D 5VY7 1FV7 4WB3 4WB2 |
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.