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Structural basis for inhibitor selectivity revealed by crystal structures of plant and mammalian 4- hydroxyphenylpyruvate dioxygenases
Analyse Structural basis for inhibitor selectivity revealed by crystal structures of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1SQI
- Type
- protein
- Length
- 685 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-hydroxyphenylpyruvic acid dioxygenase
- UniProt
- P32755
- Ligands
- 869, FE
- Pockets
- 8 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-hydroxyphenylpyruvic acid dioxygenase | protein | 343 | 28% helix, 36% strand | P32755 |
| B | 4-hydroxyphenylpyruvic acid dioxygenase | protein | 342 | 28% helix, 36% strand | P32755 |
Ligands and binding sites
- 869 · (1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)[6-(methylsulfonyl)-4'-methoxy-2-methyl-1,1'-biphenyl-3-yl]methanone · ligand · 2 copies · chains A, B
- FE · Fe (III) ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 652 | 0.75 | 0.81 | 78 | 869 |
| 2 | 65 | 0.72 | 0.97 | 18 | empty |
| 3 | 338 | 0.69 | 0.82 | 29 | empty |
| 4 | 385 | 0.68 | 0.81 | 30 | empty |
| 5 | 53 | 0.68 | 0.97 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 2017 Ų buried · 30 hydrogen bonds · protein-protein
Compared structures
- 1SQI · Structural basis for inhibitor selectivity revealed by crystal structures of plant and… · the same entry in another collection · chain A against A, TM-score 1.00
- P32755 · AlphaFold monomer V2.0 prediction for 4-hydroxyphenylpyruvate dioxygenase (P32755) · 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 P32755
- Elsewhere: RCSB PDB 1SQI · PDBe 1SQI · UniProt P32755
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