(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: AS
File name: alatis_output_compound.sdf
|
Formula: C10H14N5O5P1S1 Compound mass: 347.28690000000006 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: [7, 20, 6, 5, 1]
Fragment all atoms: [7, 31, 15, 20, 6, 30, 2, 25, 26, 19, 5, 29, 16, 34, 1, 23, 24]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| AS | 5FBC 5KFR 1D14 1D22 5KFP 1D21 5VBJ 8PSH 5KFQ |
| RP1 | 1NE4 |
| SP1 | 4R8H 3CF6 1NE6 |
| A3A | 1S0T 2LIB 1S75 1S74 |
| D5M | 3KIE 2QRO 3KIC 2D7G 3SZ4 2PAU 6B42 5KM7 4GYZ 5IHE 2IOC 4CXO 1Z1C 3QTB 2G8G 4IOV |
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.