(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MPQ
File name: alatis_output_compound.sdf
|
Formula: C9H11N1O2 Compound mass: 165.18870000000007 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.42
- Compound probability: 0.75
List of identified carbohydrate fragments:
-
C6H7N1O2
Fragment probability: 0.42
Fragment mass: 100.09570000000001
Fragment main chain atoms: [9, 8, 10, 1]
Fragment all atoms: [9, 11, 12, 23, 8, 21, 7, 5, 6, 19, 20, 10, 1, 13, 14, 15]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MPQ | 1D6E |
| HGM | 3RUL |
| 5PG | 3IIQ 1T7D |
| 004 | 4V9R 4U26 4U1U 4TP9 4WQU 4V9S 4NW0 6AK2 4U27 4TOM 4TPD 1YIT 1YJW 4TPF 4U1V 1SM1 4PEC 4TPB 4TOO 4NVY 4NVU 4PEB 4NVW 2Z2P |
| GRN | 4WJ5 |
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.