(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 5AE
File name: alatis_output_compound.sdf
|
Formula: C8H12N4O5 Compound mass: 244.2042000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.59
List of identified carbohydrate fragments:
-
C5H9N1O4
Fragment probability: 1.00
Fragment mass: 147.12890000000002
Fragment main chain atoms: [4, 5, 6, 17, 3]
Fragment all atoms: [4, 22, 14, 28, 5, 23, 15, 29, 6, 24, 12, 17, 3, 21, 1, 18, 19, 13, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 5AE | 4QD3 |
| RDD | 3BD6 |
| C4B | 3BDA |
| 5NC | 10MH |
| CTN | 3TKA 4NWI 2FR6 5LOK 4LD2 6CVU 5EY3 3P0Z 3T80 3QHD 3P10 5W1C 3W34 5CSO 4JWK 2V34 4LBX 5EFO 4G2X 5TBT 3IVE 4PDA 1UEJ 3W8R 4ZTW 4JS1 |
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.