MolNFT v1 · #75636 · protein
The phenylacetyl-CoA monooxygenase paaac subcomplex with acetyl-CoA
3PW8 · Phenylacetic acid degradation protein paac: “The phenylacetyl-CoA monooxygenase paaac subcomplex with acetyl-CoA”. X-ray diffraction, 1 ligand (ACO), 10 pockets (best druggability 0.81). MolNFT v1 #75636 on GenesisL1: 3D structure…
- PDB
- 3PW8
- Type
- protein
- Length
- 1,096 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phenylacetic acid degradation protein paac; Phenylacetic acid degradation protein paaa
- EC
- 1.14.13.-
- UniProt
- P76079, P76077
- Ligands
- ACO
- Pockets
- 10 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phenylacetic acid degradation protein paac (EC 1.14.13.-) | protein | 247 | 71% helix, 0% strand | P76079 |
| C, D | Phenylacetic acid degradation protein paaa (EC 1.14.13.-) | protein | 301 | 68% helix, 3% strand | P76077 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 2 copies · chains D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 479 | 0.81 | 0.88 | 53 | ACO |
| 2 | 544 | 0.80 | 0.87 | 58 | ACO |
| 3 | 1183 | 0.77 | 0.79 | 95 | empty |
| 4 | 152 | 0.61 | 0.84 | 22 | empty |
| 5 | 148 | 0.60 | 0.84 | 25 | empty |
Interfaces
5 interfaces between chains.
- A–C · 2060 Ų buried · 19 hydrogen bonds · protein-protein
- B–D · 2055 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 673 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 657 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 418 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3PW8 · The Phenylacetyl-CoA monooxygenase PaaAC subcomplex with acetyl-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 A 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 C 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 P76079
- Every structure of UniProt P76077
- Elsewhere: RCSB PDB 3PW8 · PDBe 3PW8 · UniProt P76079 · UniProt P76077
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