(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: XSP
File name: alatis_output_compound.sdf
|
Formula: C3H5O7P1 Compound mass: 184.04120000000003 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.80
- Compound probability: 0.64
List of identified carbohydrate fragments:
-
C3H3O4
Fragment probability: 0.79
Fragment mass: 103.0534
Fragment main chain atoms: [1, 2, 3]
Fragment all atoms: [1, 12, 4, 2, 13, 10, 3, 6, 5, 14]
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C2H2O3
Fragment probability: 0.80
Fragment mass: 87.054
Fragment main chain atoms: [3, 2]
Fragment all atoms: [3, 6, 5, 14, 2, 13, 10]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| XSP | 3UJS |
| 2PG | 3QTP 5ENL 2XH2 3IGY 6NB2 1P43 1PE1 6BFY 3UWV 4TIM 3UJR 6BFZ 3UJF 4Z1Y 2XH4 2R45 2XH7 1O99 4NWX 1O5X 1ZJI 3UCC 1ONE 3IGZ 4QAX 1O98 2AL2 3UJE 3UCD 7ENL 2AL1 2ONE 1EQJ |
| PAG | |
| 0V5 | 5WI5 6NKJ 4UMB 6CN1 3UJS 5U4H |
| PEQ | 1AQF 4UMC 3FJ7 |
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.