Research workbench
Benzalacetone synthase from rheum palmatum complexed with 4-coumaroyl- primed monoketide intermediate
Analyse Benzalacetone synthase from rheum palmatum complexed with 4-coumaroyl- primed… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3A5R
- Type
- protein
- Length
- 751 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Benzalacetone synthase
- UniProt
- Q94FV7
- Ligands
- HC4
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Benzalacetone synthase | protein | 376 | 41% helix, 24% strand | Q94FV7 |
| B | Benzalacetone synthase | protein | 375 | 41% helix, 23% strand | Q94FV7 |
Ligands and binding sites
- HC4 · 4'-hydroxycinnamic acid · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 297 | 0.73 | 0.86 | 36 | HC4 |
| 2 | 262 | 0.72 | 0.86 | 41 | HC4 |
| 3 | 62 | 0.34 | 0.77 | 14 | empty |
| 4 | 62 | 0.32 | 0.76 | 21 | empty |
| 5 | 50 | 0.27 | 0.74 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 2450 Ų buried · 44 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3A5R · Benzalacetone synthase from Rheum palmatum complexed with 4-coumaroyl-primed monoketide… · the same entry in another collection · chain A against A, TM-score 1.00
- Q94FV7 · AlphaFold monomer V2.0 prediction for polyketide synthase bas (Q94FV7) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 Q94FV7
- Elsewhere: RCSB PDB 3A5R · PDBe 3A5R · UniProt Q94FV7
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