Research workbench
2-pyrone synthase complexed with acetoacetyl-CoA
Analyse 2-pyrone synthase complexed with acetoacetyl-CoA in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1EE0
- Type
- protein
- Length
- 751 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-pyrone synthase
- EC
- 2.3.1.74
- UniProt
- P48391
- Ligands
- CAA
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-pyrone synthase (EC 2.3.1.74) | protein | 376 | 43% helix, 23% strand | P48391 |
| B | 2-pyrone synthase (EC 2.3.1.74) | protein | 375 | 43% helix, 23% strand | P48391 |
Ligands and binding sites
- CAA · Acetoacetyl-coenzyme A · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 79 | 0.74 | 0.97 | 24 | empty |
| 2 | 80 | 0.73 | 0.97 | 24 | empty |
| 3 | 306 | 0.70 | 0.83 | 39 | CAA |
| 4 | 323 | 0.70 | 0.83 | 44 | CAA |
| 5 | 75 | 0.29 | 0.73 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 2465 Ų buried · 64 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P48391
- Elsewhere: RCSB PDB 1EE0 · PDBe 1EE0 · UniProt P48391
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