(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: GRB
File name: alatis_output_compound.sdf
|
Formula: Br1C10H13N5O8P1 Compound mass: 442.11619999999994 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.40
List of identified carbohydrate fragments:
-
C5H8N1O4
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [4, 5, 8, 24, 2]
Fragment all atoms: [4, 29, 17, 35, 5, 30, 18, 36, 8, 31, 16, 24, 2, 28, 1, 26, 27, 23]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| GRB | 3R1D 3R1E |
| 6J7 | 5JIX 5JAX |
| BGM | 6ERL 4NM2 2JSK 6R9L 1N7A 6R9K 2JSQ 2KF7 2N2D 4XSN 5OPH 2E4I 1N7B 2MBJ 1MDG 6JKN 2AWE 4M2Y 4NLN 4NM1 4M47 4NLZ 4NLK |
| G | |
| LG |
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.