MolNFT v1 · #155873 · protein
Oxygen-exposed carbazole-soaked reduced terminal oxygenase of carbazole 1,9A-dioxygenase
6LL4 · Terminal oxygenase component of carbazole: “Oxygen-exposed carbazole-soaked reduced terminal oxygenase of carbazole 1,9A-dioxygenase”. X-ray diffraction, 5 ligands (FES, 9G0, EHX), 11 pockets (best druggability 0.73). MolNFT v1…
- PDB
- 6LL4
- Type
- protein
- Length
- 1,149 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Terminal oxygenase component of carbazole
- UniProt
- Q84II6
- Ligands
- FES, 9G0, EHX, FE, MG
- Pockets
- 11 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Terminal oxygenase component of carbazole | protein | 383 | 26% helix, 31% strand | Q84II6 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 3 copies · chains A, B, C
- 9G0 · 2'-amino[1,1'-biphenyl]-2,3-diol · ligand · 2 copies · chains B, C
- EHX · (9aR)-9a-(dioxidanyl)-1,9-dihydrocarbazole · ligand · chains A
- FE · Fe (III) ion · metal · 3 copies · chains A, B, C
- MG · Magnesium ion · metal · chains B
- EDO · 1,2-ethanediol · additive · 20 copies · chains A, B, C
- PEG · Di(hydroxyethyl)ether · additive · 11 copies · chains A, B, C
- PGE · Triethylene glycol · additive · 5 copies · chains A, B, C
- DMS · Dimethyl sulfoxide · additive · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 222 | 0.73 | 0.88 | 37 | 9G0 |
| 2 | 202 | 0.72 | 0.88 | 34 | 9G0 |
| 3 | 219 | 0.72 | 0.87 | 34 | FE, EHX |
| 4 | 131 | 0.53 | 0.81 | 23 | empty |
| 5 | 157 | 0.53 | 0.80 | 26 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1432 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 1419 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 1391 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 6LL4 · Oxygen-exposed carbazole-soaked reduced terminal oxygenase of carbazole 1,9a-dioxygenase · 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 Q84II6
- Elsewhere: RCSB PDB 6LL4 · PDBe 6LL4 · UniProt Q84II6
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