MolNFT v1 · #75050 · protein
Crystal structure of boxb with phosphate bound to the diiron center
3PER · Benzoyl-CoA oxygenase component B: “Crystal structure of boxb with phosphate bound to the diiron center”. X-ray diffraction, 3 ligands (FE, PO4, OH), 9 pockets (best druggability 0.71). MolNFT v1 #75050 on GenesisL1: 3D structure…
- PDB
- 3PER
- Type
- protein
- Length
- 951 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Benzoyl-CoA oxygenase component B
- EC
- 1.14.12.21
- UniProt
- Q9AIX7
- Ligands
- FE, PO4, OH
- Pockets
- 9 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Benzoyl-CoA oxygenase component B (EC 1.14.12.21) | protein | 477 | 50% helix, 8% strand | Q9AIX7 |
| B | Benzoyl-CoA oxygenase component B (EC 1.14.12.21) | protein | 474 | 51% helix, 8% strand | Q9AIX7 |
Ligands and binding sites
- FE · Fe (III) ion · metal · 4 copies · chains A, B
- PO4 · Phosphate ion · ion · 4 copies · chains A, B
- OH · Hydroxide ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 363 | 0.71 | 0.83 | 57 | PO4 |
| 2 | 220 | 0.67 | 0.85 | 28 | PO4 |
| 3 | 283 | 0.53 | 0.76 | 37 | empty |
| 4 | 135 | 0.45 | 0.77 | 25 | empty |
| 5 | 148 | 0.40 | 0.73 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 421 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3PER · Crystal Structure of BoxB with phosphate bound to the diiron center · the same entry in another collection · chain A against A, TM-score 1.00
- Q9AIX7 · AlphaFold monomer V2.0 prediction for benzoyl-CoA oxygenase component B (Q9AIX7) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q9AIX7
- Elsewhere: RCSB PDB 3PER · PDBe 3PER · UniProt Q9AIX7
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