(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: QIF
File name: alatis_output_compound.sdf
|
Formula: C7H15O9P1 Compound mass: 274.16180000000014 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.76
List of identified carbohydrate fragments:
-
C7H13O6
Fragment probability: 1.00
Fragment mass: 176.16670000000005
Fragment main chain atoms: [6, 5, 4, 3, 16, 7, 10, 26, 29, 9, 25, 28, 8, 24, 27]
Fragment all atoms: [6, 5, 4, 3, 23, 2, 21, 22, 15, 16, 7, 1, 18, 19, 20, 11, 30, 10, 26, 29, 9, 25, 28, 8, 24, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| VTB | 5A5L |
| QIF | 6N1E |
| M6D | 4IUG 2RLB 2RL8 4FOE 3K41 4Q4F 5UPH |
| G6P | 3RT1 6QXL 5SUK 1UP7 5V0T 5UW4 4QFH 3L3C 5OLY 5WSC 1P5G 5WSA 6MGI 3OOJ 6BZC 1UP6 6NNS 5UX7 1BG3 4KQM 3NB0 4KQ1 4R73 2ZJ3 5VNC 5UW0 5WSB 1QHA 1HKB 1GZ5 1U8X 6BJ0 5UW1 2VEZ 4KQ2 1GPY 1CZA 4BXC 5HUU 5JIO 2WF9 1U0F 2H0Z 4ZEW 2ACQ 2HO7 1MOR 2Z74 6NNP |
| M6P | 3C0O 1SZ0 4R73 1M6P 6NPX 2RL9 4ZEV 6NP8 4RZC 2GC3 1SYO 1PCM |
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.