(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 8Q1
File name: alatis_output_compound.sdf
|
Formula: C23H45N2O8P1S1 Compound mass: 540.6489999999984 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.62
- Compound probability: 0.29
List of identified carbohydrate fragments:
-
C6H10N1O3
Fragment probability: 0.62
Fragment mass: 130.1414
Fragment main chain atoms: [18, 23, 21, 22]
Fragment all atoms: [18, 73, 74, 33, 23, 2, 3, 39, 40, 41, 42, 43, 44, 21, 75, 28, 78, 22, 29, 25]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| PM8 | 6SGA 2FAE 6SGB |
| 66S | 5HV8 |
| PM5 | 2FAD |
| SXO | 2KGC 2KOS |
| 8Q1 | 5USR 5XTD 5XTB 6NZU 5WGB 6UXE 5XTC 5WLW 5XTI 5XTH 5WKP 6ODD |
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.