(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: MDJ
File name: alatis_output_compound.sdf
|
Formula: C11H17N2O8P1 Compound mass: 336.2344000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.41
List of identified carbohydrate fragments:
-
C5H8N1O3
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [3, 8, 9, 21, 10]
Fragment all atoms: [3, 25, 26, 8, 31, 15, 37, 9, 32, 5, 29, 30, 20, 21, 10, 33, 13]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| MDJ | 3O1V |
| MDK | 3O1R |
| 5HC | 5CJY 4R2C 4HLI 5DSB 3VYB 4PW5 4PBA 4R2P 4PAR 4C5X 6GCD 4GLC 6JV3 6T22 4PW6 5DEU 4I9V 5CH0 6N2T 4GLH 5CG8 4YGI |
| NCN | 1QPN 4R3Y 5AYZ 1L4K 1L4G 1YTK 4UOC 2B7Q 1L4L 1YUM 1L5O 4I9A 4KQJ 1L4M 1L4H 1L4F 2QTN |
| 1CC | 5ZAT 6OD5 4R2R 6N2S 5KL7 4Y52 5EXH 5EYO 5KL5 6U16 4PWM 6N2R 4M9V 4Y7N 3UO7 |
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.