MolNFT v1 · #184348 · protein
Crystal structure of para-hydroxybenzoate-3-hydroxylase prai
7ON9 · 4-hydroxybenzoate 3-monooxygenase (NAD(P)H): “Crystal structure of para-hydroxybenzoate-3-hydroxylase prai”. X-ray diffraction, 2 ligands (FAD, PHB), 20 pockets (best druggability 0.83). MolNFT v1 #184348 on GenesisL1: 3D structure…
- PDB
- 7ON9
- Type
- protein
- Length
- 1,566 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-hydroxybenzoate 3-monooxygenase (NAD(P)H)
- EC
- 1.14.13.33
- UniProt
- C4TP09
- Ligands
- FAD, PHB
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 38% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-hydroxybenzoate 3-monooxygenase (NAD(P)H) (EC 1.14.13.33) | protein | 393 | 38% helix, 27% strand | C4TP09 |
| B | 4-hydroxybenzoate 3-monooxygenase (NAD(P)H) (EC 1.14.13.33) | protein | 392 | 38% helix, 27% strand | C4TP09 |
| C | 4-hydroxybenzoate 3-monooxygenase (NAD(P)H) (EC 1.14.13.33) | protein | 391 | 38% helix, 26% strand | C4TP09 |
| D | 4-hydroxybenzoate 3-monooxygenase (NAD(P)H) (EC 1.14.13.33) | protein | 390 | 38% helix, 28% strand | C4TP09 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- PHB · P-hydroxybenzoic acid · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 393 | 0.83 | 0.91 | 44 | empty |
| 2 | 431 | 0.82 | 0.90 | 55 | empty |
| 3 | 661 | 0.78 | 0.84 | 81 | empty |
| 4 | 429 | 0.78 | 0.86 | 60 | FAD, PHB |
| 5 | 446 | 0.78 | 0.86 | 64 | FAD, PHB |
Interfaces
6 interfaces between chains.
- B–C · 1311 Ų buried · 15 hydrogen bonds · protein-protein
- A–D · 1232 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 702 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 608 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 250 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 7ON9 · Crystal structure of para-hydroxybenzoate-3-hydroxylase PraI · the same entry in another collection · chain D against D, TM-score 1.00
- C4TP09 · AlphaFold monomer V2.0 prediction for 4-hydroxybenzoate 3-monooxygenase (NAD(P)H) (C4TP09) · a predicted model of the same protein · 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 C4TP09
- Elsewhere: RCSB PDB 7ON9 · PDBe 7ON9 · UniProt C4TP09
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