(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CB2
File name: alatis_output_compound.sdf
|
Formula: Br1C9H13N3O8P1 Compound mass: 402.0920999999999 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.45
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [6, 5, 4, 21, 8]
Fragment all atoms: [6, 28, 15, 33, 5, 27, 14, 32, 4, 26, 2, 24, 25, 20, 21, 8, 29, 13]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CB2 | 1LNT 1P1Y |
| CBV | 6CY0 1QBP 5V2H 5NEQ 5LQO 5O62 5NZ3 5LR3 5NOM 5LR5 5D8T 430D 5NEO 5NDH 5NDI 5O69 6CY4 6HBX 6FZ0 6HC5 5LR4 5LQT 5NEX 6HBT 5NWQ 1LNT 5NZ6 5NZD 5T5A 6CY2 5NY8 5NEP 6R47 5NEF |
| C32 | |
| CBR | 5AY2 1DN4 2PIS 238D 4BNA 2G91 242D 1J9H 5AY3 1IH6 1DN5 365D 5IX7 1V3N 2GUN 3BNA 1P1Y 1EM0 1UHY 2GOT 6TZS 376D 1FUF 319D 1VTF 154D 1IH2 458D 2FZA 1F6J 101D 4L26 318D 459D 474D 6BNA 358D 1IJW 5AY4 421D 1IK5 380D 1AWC 1UHX |
| C25 |
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.