(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: D50
File name: alatis_output_compound.sdf
|
Formula: C23H30N2O5 Compound mass: 414.4935 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.30
List of identified carbohydrate fragments:
-
C5H5N1O3
Fragment probability: 0.50
Fragment mass: 129.11370000000002
Fragment main chain atoms: [23, 20, 25, 22]
Fragment all atoms: [23, 28, 29, 60, 20, 54, 12, 46, 47, 15, 52, 25, 22, 27]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| D50 | 3Q44 |
| D66 | 3Q43 |
| BES | 4ZLA 4FYR 2ZOG 3KR4 2ZOF 3H8G 4FKK 2DQM 5NTD 3MDJ 1XRY 2YD0 5IB9 3FUH 4GAA 4XMX 1HS6 2HPT 4RUH 4KXB 2XQ0 2EK9 1TXR 3FTX 3FUF 3EBH 3FUE 1GW6 |
| EBT | 3M50 |
| Y28 | 2WWJ |
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.