MolNFT v1 · #169006 · protein
Cryoem structure of mouse DUOX1-DUOXA1 complex in the presence of NADPH
6WXV · Dual oxidase 1: “Cryoem structure of mouse DUOX1-DUOXA1 complex in the presence of NADPH”. Electron microscopy, 8 ligands (HEB, FAD, NDP), 16 pockets (best druggability 0.84). MolNFT v1 #169006 on GenesisL1: 3D structure, binding…
- PDB
- 6WXV
- Type
- protein
- Length
- 1,319 residues
- Chains
- 2
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual oxidase 1; Dual oxidase maturation factor 1
- UniProt
- A2AQ92, Q8VE49
- Ligands
- HEB, FAD, NDP, PLC, NAG, MAN, BMA, CA
- Pockets
- 16 · best druggability 0.84
Structure
electron microscopy · 2 distinct chains · 39% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual oxidase 1 | protein | 1091 | 38% helix, 8% strand | A2AQ92 |
| B | Dual oxidase maturation factor 1 | protein | 228 | 46% helix, 14% strand | Q8VE49 |
Ligands and binding sites
- HEB · Heme B/C · ligand · 2 copies · chains A
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- PLC · Diundecyl phosphatidyl choline · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 6 copies · chains B, A
- MAN · alpha-D-mannopyranose · sugar · 2 copies · chains B
- BMA · beta-D-mannopyranose · sugar
- CA · Calcium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 329 | 0.84 | 0.94 | 37 | empty |
| 2 | 995 | 0.84 | 0.84 | 83 | HEB |
| 3 | 1078 | 0.82 | 0.83 | 101 | FAD, HEB |
| 4 | 950 | 0.79 | 0.81 | 86 | empty |
| 5 | 247 | 0.77 | 0.90 | 41 | empty |
Interfaces
1 interface between chains.
- A–B · 1540 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 glycan, 4 disulfide (N-glycosylation, disulfide).
Compared structures
- 6WXV · CryoEM structure of mouse DUOX1-DUOXA1 complex in the presence of NADPH · the same entry in another collection · chain A against A, TM-score 1.00
- Q8VE49 · AlphaFold monomer V2.0 prediction for dual oxidase maturation factor 1 (Q8VE49) · a predicted model of the same protein · chain B against A, TM-score 0.96
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 A2AQ92
- Every structure of UniProt Q8VE49
- Elsewhere: RCSB PDB 6WXV · PDBe 6WXV · UniProt A2AQ92 · UniProt Q8VE49
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