MolNFT v1 · #41049 · protein
Structure of the monooxygenase component of P- hydroxyphenylacetate hydroxylase from acinetobacter baumannii
2JBS · P-hydroxyphenylacetate hydroxylase C2\:OXYGENASE component: “Structure of the monooxygenase component of P- hydroxyphenylacetate hydroxylase from acinetobacter baumannii”. X-ray diffraction, 1 ligand (FMN), 18 pockets (best…
- PDB
- 2JBS
- Type
- protein
- Length
- 1,598 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
- Pockets
- 18 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | P-hydroxyphenylacetate hydroxylase C2\:OXYGENASE component | protein | 399 | 51% helix, 15% strand | Q6Q272 |
| C, D | P-hydroxyphenylacetate hydroxylase C2\:OXYGENASE component | protein | 400 | 52% helix, 14% strand | Q6Q272 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 4 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 943 | 0.86 | 0.87 | 97 | empty |
| 2 | 424 | 0.79 | 0.87 | 56 | FMN |
| 3 | 450 | 0.78 | 0.86 | 65 | FMN |
| 4 | 417 | 0.78 | 0.87 | 54 | FMN |
| 5 | 380 | 0.76 | 0.86 | 51 | FMN |
Interfaces
6 interfaces between chains.
- C–D · 2411 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 2372 Ų buried · 24 hydrogen bonds · protein-protein
- B–C · 2115 Ų buried · 23 hydrogen bonds · protein-protein
- A–D · 2085 Ų buried · 28 hydrogen bonds · protein-protein
- B–D · 103 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2JBS · 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 A 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 2JBS · PDBe 2JBS · UniProt Q6Q272
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