(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: I7T
File name: alatis_output_compound.sdf
|
Formula: C21H21I1N2O7 Compound mass: 540.3042999999988 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.20
- Compound probability: 0.10
List of identified carbohydrate fragments:
-
C2H6N1
Fragment probability: 0.20
Fragment mass: 71.1008
Fragment main chain atoms: [1, 24, 2]
Fragment all atoms: [1, 32, 33, 34, 24, 2, 35, 36, 37]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| I7T | 2Y6Q 2XB5 |
| DXT | 6RBL 5OM2 6RGX 2O7O 2XRL 6RCR 5OM3 |
| TAC | 1I97 2HDN 2VKE 5J5B 5J7L 3Q5P 2HCJ 2TRT 6FPM 4B3A 4V9A 6FPL 1HNW 4G5K 4G5M 2UXO |
| OTC | 2XPW |
| CTC | 1BJ0 2Y6R 2TCT 1BJY 4V2G 6QJW 5TUI 2FJ1 3EGZ |
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.