MolNFT v1 · #174409 · protein
Complex of reduced oxygenase and oxidized ferredoxin in carbazole 1, 9A- dioxygenase
7BUI · Terminal oxygenase component of carbazole: “Complex of reduced oxygenase and oxidized ferredoxin in carbazole 1, 9A- dioxygenase”. X-ray diffraction, 2 ligands (FES, FE2), 15 pockets (best druggability 0.74). MolNFT v1 #174409 on…
- PDB
- 7BUI
- Type
- protein
- Length
- 1,372 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Terminal oxygenase component of carbazole; Ferredoxin carac
- UniProt
- Q84II6, Q8GI16
- Ligands
- FES, FE2
- Pockets
- 15 · best druggability 0.74
Structure
x-ray diffraction · 4 distinct chains · 23% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Terminal oxygenase component of carbazole | protein | 389 | 29% helix, 30% strand | Q84II6 |
| C | Terminal oxygenase component of carbazole | protein | 388 | 29% helix, 31% strand | Q84II6 |
| D | Ferredoxin carac | protein | 98 | 3% helix, 50% strand | Q8GI16 |
| E | Ferredoxin carac | protein | 108 | 3% helix, 43% strand | Q8GI16 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 5 copies · chains A, B, C, D, E
- FE2 · Fe (II) ion · metal · 3 copies · chains A, B, C
- EDO · 1,2-ethanediol · additive · 10 copies · chains A, B, C
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains B, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 268 | 0.74 | 0.87 | 38 | empty |
| 2 | 209 | 0.72 | 0.88 | 35 | empty |
| 3 | 206 | 0.70 | 0.87 | 34 | FE2 |
| 4 | 319 | 0.67 | 0.82 | 34 | empty |
| 5 | 320 | 0.66 | 0.81 | 33 | empty |
Interfaces
7 interfaces between chains.
- A–B · 1565 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 1520 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 1483 Ų buried · 19 hydrogen bonds · protein-protein
- B–E · 653 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 635 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 7BUI · Complex of reduced oxygenase and oxidized ferredoxin in carbazole 1,9a- dioxygenase · the same entry in another collection · chain A against A, TM-score 1.00
- Q8GI16 · AlphaFold monomer V2.0 prediction for ferredoxin carac (Q8GI16) · a predicted model of the same protein · chain D 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 Q84II6
- Every structure of UniProt Q8GI16
- Elsewhere: RCSB PDB 7BUI · PDBe 7BUI · UniProt Q84II6 · UniProt Q8GI16
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