MolNFT v1 · #40315 · protein
Structure of the phenol hydroxyalse-regulatory protein complex
2INN · Phenol hydroxylase component phn: “Structure of the phenol hydroxyalse-regulatory protein complex”. X-ray diffraction, 3 ligands (FE, ZN, MOO), 20 pockets (best druggability 0.80). MolNFT v1 #40315 on GenesisL1: 3D structure…
- PDB
- 2INN
- Type
- protein
- Length
- 1,956 residues
- Chains
- 7
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phenol hydroxylase component phn; Phenol hydroxylase component phl; Phenol hydroxylase…
- UniProt
- Q84AQ2, Q84AQ4, Q84AQ1, Q84AQ3
- Ligands
- FE, ZN, MOO
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 6 distinct chains · 61% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phenol hydroxylase component phn | protein | 496 | 64% helix, 4% strand | Q84AQ2 |
| B | Phenol hydroxylase component phn | protein | 493 | 62% helix, 4% strand | Q84AQ2 |
| C | Phenol hydroxylase component phl | protein | 319 | 70% helix, 0% strand | Q84AQ4 |
| D | Phenol hydroxylase component phl | protein | 325 | 70% helix, 0% strand | Q84AQ4 |
| E, F | Phenol hydroxylase component pho | protein | 118 | 21% helix, 22% strand | Q84AQ1 |
| L | Phenol hydroxylase component phm | protein | 87 | 25% helix, 34% strand | Q84AQ3 |
Ligands and binding sites
- FE · Fe (III) ion · metal · 4 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- MOO · Molybdate ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1134 | 0.80 | 0.81 | 81 | empty |
| 2 | 92 | 0.77 | 0.98 | 25 | empty |
| 3 | 72 | 0.75 | 0.98 | 21 | empty |
| 4 | 91 | 0.74 | 0.96 | 18 | empty |
| 5 | 57 | 0.71 | 0.98 | 19 | empty |
Interfaces
13 interfaces between chains.
- B–D · 4131 Ų buried · 80 hydrogen bonds · protein-protein
- A–C · 3996 Ų buried · 79 hydrogen bonds · protein-protein
- A–F · 2170 Ų buried · 26 hydrogen bonds · protein-protein
- B–E · 2134 Ų buried · 24 hydrogen bonds · protein-protein
- B–L · 1384 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 77 modified (engineered).
Compared structures
- 2INN · Structure of the Phenol Hydroxyalse-Regulatory Protein Complex · the same entry in another collection · chain A against A, TM-score 1.00
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 Q84AQ2
- Every structure of UniProt Q84AQ4
- Every structure of UniProt Q84AQ1
- Every structure of UniProt Q84AQ3
- Elsewhere: RCSB PDB 2INN · PDBe 2INN · UniProt Q84AQ2 · UniProt Q84AQ4 · UniProt Q84AQ1 · UniProt Q84AQ3
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