MolNFT v1 · #155870 · protein
Oxygen-exposed reduced terminal oxygenase in carbazole 1,9A- dioxygenase
6LL1 · Terminal oxygenase component of carbazole: “Oxygen-exposed reduced terminal oxygenase in carbazole 1,9A- dioxygenase”. X-ray diffraction, 4 ligands (FES, MG, FE2), 10 pockets (best druggability 0.76). MolNFT v1 #155870 on GenesisL1…
- PDB
- 6LL1
- 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, MG, FE2, OXY
- Pockets
- 10 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Terminal oxygenase component of carbazole | protein | 383 | 28% helix, 32% strand | Q84II6 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 3 copies · chains A, B, C
- MG · Magnesium ion · metal · 3 copies · chains A, B, C
- FE2 · Fe (II) ion · metal · 3 copies · chains A, B, C
- OXY · Oxygen molecule · ion · 2 copies · chains B, C
- EDO · 1,2-ethanediol · additive · 10 copies · chains A, B, C
- PEG · Di(hydroxyethyl)ether · additive · 6 copies · chains A, B, C
- PGE · Triethylene glycol · additive · 5 copies · chains A, B, C
- DMS · Dimethyl sulfoxide · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 228 | 0.76 | 0.90 | 36 | FE2, OXY, PGE |
| 2 | 219 | 0.74 | 0.89 | 37 | empty |
| 3 | 234 | 0.73 | 0.88 | 38 | OXY |
| 4 | 217 | 0.54 | 0.78 | 37 | empty |
| 5 | 143 | 0.53 | 0.81 | 27 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1459 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 1458 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 1429 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 6LL1 · Oxygen-exposed reduced terminal oxygenase in 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 6LL1 · PDBe 6LL1 · UniProt Q84II6
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