MolNFT v1 · #26487 · protein
Cumene dioxygenase (CUMA1A2) from pseudomonas fluorescens IP01
1WQL · Iron-sulfur protein large subunit of cumene dioxygenase: “Cumene dioxygenase (CUMA1A2) from pseudomonas fluorescens IP01”. X-ray diffraction, 3 ligands (FES, FE2, OXY), 4 pockets (best druggability 0.74). MolNFT v1 #26487 on…
- PDB
- 1WQL
- Type
- protein
- Length
- 618 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Iron-sulfur protein large subunit of cumene dioxygenase; Ethylbenzene dioxygenase small…
- EC
- 1.14.12.-
- UniProt
- Q51743, Q51744
- Ligands
- FES, FE2, OXY
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Iron-sulfur protein large subunit of cumene dioxygenase (EC 1.14.12.-) | protein | 436 | 35% helix, 24% strand | Q51743 |
| B | Ethylbenzene dioxygenase small subunit (EC 1.14.12.-) | protein | 182 | 24% helix, 36% strand | Q51744 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · chains A
- FE2 · Fe (II) ion · metal · chains A
- OXY · Oxygen molecule · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 173 | 0.74 | 0.90 | 28 | OXY |
| 2 | 186 | 0.58 | 0.81 | 42 | empty |
| 3 | 213 | 0.53 | 0.77 | 24 | empty |
| 4 | 187 | 0.49 | 0.76 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 1736 Ų buried · 32 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 1WQL · Cumene dioxygenase (cumA1A2) from Pseudomonas fluorescens IP01 · 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 Q51743
- Every structure of UniProt Q51744
- Elsewhere: RCSB PDB 1WQL · PDBe 1WQL · UniProt Q51743 · UniProt Q51744
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