(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TSM
File name: alatis_output_compound.sdf
|
Formula: C4H10O3S1 Compound mass: 138.18500000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.25
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 57.113899999999994
Fragment main chain atoms: [3, 4]
Fragment all atoms: [3, 15, 16, 17, 4]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TSM | |
| ESA | 1F9P 1RDF 2H0Y 6J5S 6J5Z |
| J6Z | 3IA2 |
| COM | 4RQX 4RQR 5ODI 5A8R 3M1V 4AY8 1HBU 5A8W 5ODH 5A0Y 4POL 5ODR 3M30 3SQG 1MRO 1HBN 4TT7 4POM 3M2R 3M2U 3M2V 5N2A 5A8K 3POT 3M32 4POK 1E6V 1E6Y 2C3D 5N28 5AXR 5N1Q 1HBO 2C3C 3Q6J |
| 8X3 | 6IXJ 5YMR |
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.