Research workbench
Structure of the monooxygenase component of P- hydroxyphenylacetate hydroxylase from acinetobacter baumannii
Analyse Structure of the monooxygenase component of P- hydroxyphenylacetate hydroxylase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2JBT
- Type
- protein
- Length
- 1,597 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- P-hydroxyphenylacetate hydroxylase C2\:OXYGENASE component
- UniProt
- Q6Q272
- Ligands
- FMN, 4HP
- Pockets
- 17 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | P-hydroxyphenylacetate hydroxylase C2\:OXYGENASE component | protein | 400 | 52% helix, 15% strand | Q6Q272 |
| B, C, D | P-hydroxyphenylacetate hydroxylase C2\:OXYGENASE component | protein | 399 | 52% helix, 15% strand | Q6Q272 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 4 copies · chains A, D, B, C
- 4HP · 4-hydroxyphenylacetate · ligand · 4 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1002 | 0.86 | 0.87 | 105 | empty |
| 2 | 936 | 0.80 | 0.82 | 88 | FMN, 4HP |
| 3 | 923 | 0.80 | 0.82 | 89 | FMN, 4HP |
| 4 | 854 | 0.80 | 0.82 | 85 | FMN, 4HP |
| 5 | 424 | 0.78 | 0.87 | 61 | FMN, 4HP |
Interfaces
6 interfaces between chains.
- A–B · 2412 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 2362 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 2095 Ų buried · 27 hydrogen bonds · protein-protein
- B–C · 2090 Ų buried · 26 hydrogen bonds · protein-protein
- A–C · 111 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2JBT · Structure of the monooxygenase component of p-hydroxyphenylacetate hydroxylase from… · the same entry in another collection · chain A against A, TM-score 1.00
- Q6Q272 · AlphaFold monomer V2.0 prediction for P-hydroxyphenylacetate 3-hydroxylase, oxygenase… · a predicted model of the same protein · chain B against A, TM-score 0.98
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 Q6Q272
- Elsewhere: RCSB PDB 2JBT · PDBe 2JBT · UniProt Q6Q272
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