(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TPZ
File name: alatis_output_compound.sdf
|
Formula: C9H18N1O7P1S1 Compound mass: 315.27980000000014 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.67
- Compound probability: 0.42
List of identified carbohydrate fragments:
-
C4H6N1O3
Fragment probability: 0.67
Fragment mass: 117.10300000000001
Fragment main chain atoms: [9, 8, 6, 1]
Fragment all atoms: [9, 13, 12, 34, 8, 32, 10, 6, 31, 17, 1, 20, 21, 22]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TPZ | 3M2R |
| TXZ | 3M2U 3POT |
| TP7 | 5A8R 1HBU 1HBN 3M2U 1E6V 5A8K 3M2V 1E6Y 5A0Y 5A8W 1MRO 3M30 5N28 5N2A 3M1V 3M2R 3M32 5G0R 3SQG 5N1Q 1HBO 5ODR 3POT 5ODH |
| XP9 | 3M30 |
| XP8 | 3M2V |
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.