MolNFT v1 · #75622 · protein
The phenylacetyl-CoA monooxygenase paaac subcomplex with 3- hydroxybutanoyl-CoA
3PVT · Phenylacetic acid degradation protein paaa: “The phenylacetyl-CoA monooxygenase paaac subcomplex with 3- hydroxybutanoyl-CoA”. X-ray diffraction, 1 ligand (3HC), 7 pockets (best druggability 0.83). MolNFT v1 #75622 on GenesisL1: 3D…
- PDB
- 3PVT
- Type
- protein
- Length
- 789 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phenylacetic acid degradation protein paaa; Phenylacetic acid degradation protein paac
- EC
- 1.14.13.-
- UniProt
- P76077, P76079
- Ligands
- 3HC
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 70% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phenylacetic acid degradation protein paaa (EC 1.14.13.-) | protein | 304 | 68% helix, 3% strand | P76077 |
| B | Phenylacetic acid degradation protein paac (EC 1.14.13.-) | protein | 237 | 72% helix, 0% strand | P76079 |
| C | Phenylacetic acid degradation protein paac (EC 1.14.13.-) | protein | 248 | 72% helix, 0% strand | P76079 |
Ligands and binding sites
- 3HC · 3-hydroxybutanoyl-coenzyme A · ligand · chains A
- GOL · Glycerol · additive · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 573 | 0.83 | 0.88 | 61 | 3HC |
| 2 | 963 | 0.78 | 0.80 | 89 | empty |
| 3 | 73 | 0.54 | 0.86 | 15 | empty |
| 4 | 51 | 0.41 | 0.83 | 14 | empty |
| 5 | 67 | 0.35 | 0.77 | 16 | GOL |
Interfaces
3 interfaces between chains.
- A–C · 2053 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 752 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 27 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3PVT · The Phenylacetyl-CoA monooxygenase PaaAC subcomplex with 3-hydroxybutanoyl-CoA · the same entry in another collection · chain A against A, TM-score 1.00
- P76079 · AlphaFold monomer V2.0 prediction for 1,2-phenylacetyl-CoA epoxidase, subunit C (P76079) · a predicted model of the same protein · chain C against A, TM-score 1.00
- P76077 · AlphaFold monomer V2.0 prediction for 1,2-phenylacetyl-CoA epoxidase, subunit a (P76077) · 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 P76077
- Every structure of UniProt P76079
- Elsewhere: RCSB PDB 3PVT · PDBe 3PVT · UniProt P76077 · UniProt P76079
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