(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: AHU
File name: alatis_output_compound.sdf
|
Formula: C10H13I1N2O5 Compound mass: 368.12460000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.56
List of identified carbohydrate fragments:
-
C6H11N1O3
Fragment probability: 1.00
Fragment mass: 145.156
Fragment main chain atoms: [7, 8, 18, 4, 5, 1]
Fragment all atoms: [7, 27, 15, 31, 8, 28, 3, 22, 23, 14, 30, 18, 4, 24, 25, 5, 26, 13, 1, 19, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| AHU | 1KI6 |
| GPV | 3T3H |
| CJB | 3BCS 3T3D |
| ID2 | 1KI7 |
| URI | 4HER 1I5L 1LNX 2HWU 4YYY 5M2T 5OOA 3IVD 4EG2 5L26 4R07 4R09 2FR6 5C80 5OO8 4R08 5LHV 1LOJ 5OO4 4JX9 5OO9 1TLZ 2V0L 5ILW 4R2W 4PD6 3TIJ 4R0A |
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.