(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: A3S
File name: alatis_output_compound.sdf
|
Formula: C13H19N7O5 Compound mass: 353.3331 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.40
List of identified carbohydrate fragments:
-
C5H8N2O3
Fragment probability: 1.00
Fragment mass: 145.1362
Fragment main chain atoms: [6, 25, 13, 9, 7]
Fragment all atoms: [6, 33, 2, 28, 29, 22, 43, 25, 13, 36, 20, 9, 35, 23, 44, 7, 34, 19]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| A3S | 4RRF 4RRQ 4RR9 4RR7 4RRL 3PD2 4RR6 2HL1 4RRH 4RRJ 4RR8 2HL0 1TKY |
| A3T | 4RRK 4RRB 4RRG 3PD3 4RRA 4RRC 4RRR 4RRM 4RRD 4RRI |
| A3G | 5J61 3PD4 |
| 6L7 | 5NTC |
| D3Y | 4NBJ 4NBI |
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.