(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2IA
File name: alatis_output_compound.sdf
|
Formula: C10H13I1N5O6P1 Compound mass: 457.1179000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.39
List of identified carbohydrate fragments:
-
C5H7N1O3
Fragment probability: 1.00
Fragment mass: 129.1137
Fragment main chain atoms: [7, 5, 10, 22, 4]
Fragment all atoms: [7, 30, 17, 34, 5, 29, 10, 31, 16, 22, 4, 28, 1, 24, 25, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 2IA | 3S2H |
| 0DA | 5VY7 4WB2 4WB3 |
| DA | |
| 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.