MolNFT v1 · #147825 · protein
Structure of raspberry ketone synthase with hydroxybenzalacetone
6EOW · KETONE/ZINGERONE synthase 1: “Structure of raspberry ketone synthase with hydroxybenzalacetone”. X-ray diffraction, 2 ligands (NAP, BKZ), 10 pockets (best druggability 0.83). MolNFT v1 #147825 on GenesisL1: 3D structure, binding…
- PDB
- 6EOW
- Type
- protein
- Length
- 1,329 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- KETONE/ZINGERONE synthase 1
- UniProt
- G1FCG0
- Ligands
- NAP, BKZ
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 33% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | KETONE/ZINGERONE synthase 1 | protein | 341 | 32% helix, 28% strand | G1FCG0 |
| B | KETONE/ZINGERONE synthase 1 | protein | 331 | 33% helix, 28% strand | G1FCG0 |
| C | KETONE/ZINGERONE synthase 1 | protein | 327 | 33% helix, 28% strand | G1FCG0 |
| D | KETONE/ZINGERONE synthase 1 | protein | 330 | 33% helix, 28% strand | G1FCG0 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- BKZ · 4-(4-hydroxyphenyl)butan-2-one · ligand · 3 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 862 | 0.83 | 0.85 | 100 | NAP |
| 2 | 710 | 0.80 | 0.84 | 78 | BKZ, NAP |
| 3 | 651 | 0.78 | 0.83 | 72 | BKZ, NAP |
| 4 | 542 | 0.75 | 0.83 | 59 | BKZ, NAP |
| 5 | 751 | 0.71 | 0.77 | 65 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1570 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 345 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 319 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 291 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 207 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6EOW · Structure of Raspberry Ketone Synthase with Hydroxybenzalacetone · the same entry in another collection · chain D against D, 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 G1FCG0
- Elsewhere: RCSB PDB 6EOW · PDBe 6EOW · UniProt G1FCG0
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