(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: G3M
File name: alatis_output_compound.sdf
|
Formula: C7H16N4O3 Compound mass: 204.22630000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.86
List of identified carbohydrate fragments:
-
C7H10N2O3
Fragment probability: 0.50
Fragment mass: 204.22630000000004
Fragment main chain atoms: [6, 5, 4, 2, 1, 3, 11, 7]
Fragment all atoms: [6, 14, 13, 30, 5, 22, 8, 4, 21, 12, 29, 2, 17, 18, 1, 15, 16, 3, 19, 20, 11, 7]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| G3M | 6DAZ |
| HRG | 2VDN 3DIQ 4M2E 5WXO 5VLP 6DAX 6DB2 5WXF 5VBL 6NAJ 5IJR 5VLK 1DM7 6FJ3 |
| GHS | 3VPK |
| 029 | |
| AGM | 3M2U 5A8W 1HBM 5N28 3M2R 1HBU 3M32 5A0Y 5N1Q 3M2V 3M30 5A8R 3M1V 5A8K 3POT 5G0R 1HBO 1E6Y 1MRO 5N2A 1HBN |
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.