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Crystal structure of aad-1 in complex with (R)-dichlorprop, MN(II), and 2-oxoglutarate
Analyse Crystal structure of aad-1 in complex with (R)-dichlorprop, MN(II), and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5BKB
- Type
- protein
- Length
- 556 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- (R)-PHENOXYPROPIONATE/ALPHA-ketoglutarate-dioxygenase
- EC
- 1.14.11.44
- UniProt
- P83310
- Ligands
- AKG, FTV, MN, SO4
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 22% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | (R)-PHENOXYPROPIONATE/ALPHA-ketoglutarate-dioxygenase (EC 1.14.11.44) | protein | 289 | 25% helix, 28% strand | P83310 |
| B | (R)-PHENOXYPROPIONATE/ALPHA-ketoglutarate-dioxygenase (EC 1.14.11.44) | protein | 267 | 20% helix, 29% strand | P83310 |
Ligands and binding sites
- AKG · 2-oxoglutaric acid · ligand · 2 copies · chains A, B
- FTV · (2R)-2-(2,4-dichlorophenoxy)propanoic acid · ligand · chains A
- MN · Manganese (II) ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 590 | 0.76 | 0.82 | 79 | MN, AKG, FTV, SO4, PEG |
| 2 | 262 | 0.68 | 0.83 | 36 | MN, AKG |
| 3 | 329 | 0.60 | 0.77 | 32 | empty |
| 4 | 119 | 0.49 | 0.80 | 23 | empty |
| 5 | 105 | 0.48 | 0.80 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 1053 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 5BKB · Crystal structure of AAD-1 in complex with (R)-dichlorprop, Mn(II), and 2-oxoglutarate · the same entry in another collection · chain A against A, TM-score 1.00
- P83310 · AlphaFold monomer V2.0 prediction for (R)-PHENOXYPROPIONATE/ALPHA… · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P83310
- Elsewhere: RCSB PDB 5BKB · PDBe 5BKB · UniProt P83310
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