(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: THG
File name: alatis_output_compound.sdf
|
Formula: C19H23N7O6 Compound mass: 445.42830000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.68
- Compound probability: 0.38
List of identified carbohydrate fragments:
-
C5H7N1O4
Fragment probability: 0.68
Fragment mass: 146.121
Fragment main chain atoms: [13, 6, 5, 12, 18]
Fragment all atoms: [13, 27, 28, 54, 6, 39, 40, 5, 37, 38, 12, 46, 24, 18, 31, 32, 55]
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C5H6N1O3
Fragment probability: 0.55
Fragment mass: 111.0985
Fragment main chain atoms: [18, 12, 24, 16]
Fragment all atoms: [18, 31, 32, 55, 12, 46, 5, 37, 38, 6, 39, 40, 24, 16, 29]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| C2F | 1Q8J 4O1E 1U1J 2OGY 4DJE 3A8I 2IDK 5VOO 4DJF 5FCT 1XPG 3THR 1XR2 3FSU 1ZP4 5VOP 2E7F 4FOG 3IJD 1TSN 1TLS 2YCJ 4L65 4L64 1B02 |
| THG | 2YCK 4O1F 1M7Z 4QPD 1WOO 4CCZ 5X1N 5X1M 6MTH 6MR9 1M7V 6CW7 6A9A 6J1J 6MT8 5T7O 1KZI 5X1L 4PAA 3TFJ 4PAB 3BHL 3GSI 4KUM 3BHR 6J1F 3G5R 1U22 |
| TGQ | 6F6Z |
| 1YJ | 4YFY 5VYS 6CI5 4LY3 5UIL |
| THL | 1WOO 2YCK 3G5R |
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.