MolNFT v1 · #19678 · protein
Quinone REDUCTASE/FAD/CIBACRON BLUE/DUROQUINONE complex
1QRD · Quinone-reductase: “Quinone REDUCTASE/FAD/CIBACRON BLUE/DUROQUINONE complex”. X-ray diffraction, 3 ligands (FAD, CBD, DQN), 7 pockets (best druggability 0.49). MolNFT v1 #19678 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 1QRD
- Type
- protein
- Length
- 546 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Quinone-reductase
- EC
- 1.6.99.2
- UniProt
- P05982
- Ligands
- FAD, CBD, DQN
- Pockets
- 7 · best druggability 0.49
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Quinone-reductase (EC 1.6.99.2) | protein | 273 | 38% helix, 15% strand | P05982 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- CBD · Cibacron blue · ligand · 2 copies · chains A, B
- DQN · Duroquinone · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 216 | 0.49 | 0.75 | 30 | empty |
| 2 | 194 | 0.48 | 0.76 | 27 | empty |
| 3 | 96 | 0.46 | 0.79 | 19 | empty |
| 4 | 129 | 0.45 | 0.77 | 27 | empty |
| 5 | 93 | 0.43 | 0.78 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 638 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1QRD · Quinone REDUCTASE/FAD/CIBACRON BLUE/DUROQUINONE complex · the same entry in another collection · chain A against A, TM-score 1.00
- P05982 · AlphaFold monomer V2.0 prediction for NAD(P)H dehydrogenase [quinone] 1 (P05982) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P05982
- Elsewhere: RCSB PDB 1QRD · PDBe 1QRD · UniProt P05982
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