(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BTL
File name: alatis_output_compound.sdf
|
Formula: C5H12N1O1 Compound mass: 102.15440000000007 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.57
- Compound probability: 0.71
List of identified carbohydrate fragments:
-
C3H6N1O1
Fragment probability: 0.57
Fragment mass: 116.16110000000002
Fragment main chain atoms: [5, 4, 6, 3]
Fragment all atoms: [5, 19, 7, 4, 17, 18, 6, 3, 14, 15, 16]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BTL | 6ND3 1WNB |
| GLY_LSN3 | |
| GLZ | 1NBF 5A5B 3TMP 2Y5B 6MPZ 4MM3 4DHJ 4LDT 5GJQ 1CMX 2AYO 3MHS 4DHZ |
| GLY_LL | |
| DMG | 1EL5 5CVD 4E6R 5HIM 1VRQ 1XKP 1X31 3SO5 |
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.