(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 9V9
File name: alatis_output_compound.sdf
|
Formula: C11H15N2O8P1S1 Compound mass: 366.2836000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.48
List of identified carbohydrate fragments:
-
C6H8N1O4
Fragment probability: 1.00
Fragment mass: 158.1317
Fragment main chain atoms: [6, 7, 11, 21, 9]
Fragment all atoms: [6, 32, 19, 7, 33, 14, 36, 11, 3, 4, 28, 29, 30, 31, 20, 21, 9, 34, 13]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 9V9 | 6ADV |
| S2M | 2AXB |
| U8U | 5EL7 1FL8 5UYN 5UYQ 5IB7 5E7K 5UYP 5JTE 5IB8 5EL4 5EL6 5E81 5EL5 |
| SUR | 2K7E 2C4Z 4U34 4U35 2C4Y |
| 70U | 4X64 2L9E 5WNV 6SGC 1FIR 5WNU 5WNT 4X65 4X62 5WNP 3T1Y 4X66 3T1H |
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.