Download MendeleyStructural insights into enzymatic formation of the strawberry flavor compound 2,5-dimethyl-4-methoxy-3(2H)-furanone
Heldner, A., Schiefner, A.To be published.
6I72
Structure of Fragaria ananassa O-methyltransferase in complex with S-adenosylhomocysteine and caffeic acid
- PDB DOI: https://doi.org/10.2210/pdb6I72/pdb
- Classification: TRANSFERASE
- Organism(s): Fragaria x ananassa
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2018-11-15 Released: 2019-11-27
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 Å
- R-Value Free: 0.173
- R-Value Work: 0.152
- R-Value Observed: 0.152
Starting Model: experimental
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This is version 1.2 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| O-methyltransferase | 362 | Fragaria x ananassa | Mutation(s): 0 Gene Names: omt1 EC: 2.1.1.68 |  | |
UniProt | |||||
Find proteins for Q9M602 (Fragaria ananassa) Explore Q9M602 Go to UniProtKB: Q9M602 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q9M602 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| SAH (Subject of Investigation/LOI) Query on SAH | C [auth A], I [auth B] | S-ADENOSYL-L-HOMOCYSTEINE C14 H20 N6 O5 S ZJUKTBDSGOFHSH-WFMPWKQPSA-N |  | ||
| DHC (Subject of Investigation/LOI) Query on DHC | D [auth A], J [auth B] | CAFFEIC ACID C9 H8 O4 QAIPRVGONGVQAS-DUXPYHPUSA-N |  | ||
| SO4 Query on SO4 | G [auth A], H [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| EDO Query on EDO | E [auth A], F [auth A], K [auth B], L [auth B] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 Å
- R-Value Free: 0.173
- R-Value Work: 0.152
- R-Value Observed: 0.152
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 66.258 | α = 90 |
| b = 87.728 | β = 90 |
| c = 147.475 | γ = 90 |
| Software Name | Purpose |
|---|---|
| XSCALE | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| XDS | data reduction |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2019-11-27 Deposition Author(s): Heldner, A., Schiefner, A.
Revision History (Full details and data files)
- Version 1.0: 2019-11-27
Type: Initial release - Version 1.1: 2024-01-24
Changes: Data collection, Database references, Refinement description - Version 1.2: 2024-10-23
Changes: Data collection, Structure summary
