MolNFT v1 · #95163 · protein
The phenylacetyl-CoA monooxygenase - mutant paaa E49Q K68Q - paac wild type subcomplex with benzoyl-CoA
4II4 · 1,2-phenylacetyl-CoA epoxidase, subunit a: “The phenylacetyl-CoA monooxygenase - mutant paaa E49Q K68Q - paac wild type subcomplex with benzoyl-CoA”. X-ray diffraction, 1 ligand (BYC), 9 pockets (best druggability 0.84). MolNFT v1…
- PDB
- 4II4
- Type
- protein
- Length
- 791 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 1,2-phenylacetyl-CoA epoxidase, subunit a; 1,2-phenylacetyl-CoA epoxidase, subunit C
- EC
- 1.14.13.149, 1.14.13.-
- UniProt
- P76077, P76079
- Ligands
- BYC
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 70% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 1,2-phenylacetyl-CoA epoxidase, subunit a (EC 1.14.13.149) | protein | 304 | 67% helix, 3% strand | P76077 |
| B | 1,2-phenylacetyl-CoA epoxidase, subunit C (EC 1.14.13.-) | protein | 239 | 72% helix, 0% strand | P76079 |
| C | 1,2-phenylacetyl-CoA epoxidase, subunit C (EC 1.14.13.-) | protein | 248 | 71% helix, 0% strand | P76079 |
Ligands and binding sites
- BYC · benzoyl coenzyme A · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 581 | 0.84 | 0.89 | 64 | BYC |
| 2 | 659 | 0.71 | 0.78 | 58 | empty |
| 3 | 657 | 0.68 | 0.77 | 52 | empty |
| 4 | 112 | 0.57 | 0.84 | 17 | empty |
| 5 | 62 | 0.39 | 0.80 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1958 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 651 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 22 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4II4 · The Phenylacetyl-CoA monooxygenase - mutant PaaA E49Q K68Q - PaaC wild type subcomplex… · 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 0.97
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 4II4 · PDBe 4II4 · UniProt P76077 · UniProt P76079
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.