(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TLL
File name: alatis_output_compound.sdf
|
Formula: C25H32N8O9 Compound mass: 588.5684999999984 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.68
- Compound probability: 0.50
List of identified carbohydrate fragments:
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C5H7N1O4
Fragment probability: 0.68
Fragment mass: 146.121
Fragment main chain atoms: [18, 9, 7, 15, 23]
Fragment all atoms: [18, 35, 36, 72, 9, 56, 57, 7, 52, 53, 15, 63, 29, 23, 39, 40, 73]
-
C9H12N2O5
Fragment probability: 0.55
Fragment mass: 216.19080000000002
Fragment main chain atoms: [23, 15, 29, 17, 8, 6, 16, 24]
Fragment all atoms: [23, 39, 40, 73, 15, 63, 7, 52, 53, 9, 56, 57, 29, 17, 34, 8, 54, 55, 6, 50, 51, 16, 64, 30, 24, 42, 41, 74]
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C5H6N1O3
Fragment probability: 0.55
Fragment mass: 111.0985
Fragment main chain atoms: [24, 16, 30, 21]
Fragment all atoms: [24, 42, 41, 74, 16, 64, 6, 50, 51, 8, 54, 55, 30, 21, 37]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TLL | 4U0M 4U0N 4U03 |
| 39S | 4QQU |
| TGF | 1LS3 |
| 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 |
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.