Research workbench
QR2 inhibitor from a novel sulfanamide series to tackle age related oxidative stress and cognitive decline
Analyse QR2 inhibitor from a novel sulfanamide series to tackle age related oxidative… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7O4D
- Type
- protein
- Length
- 458 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ribosyldihydronicotinamide dehydrogenase [quinone]
- EC
- 1.10.5.1
- UniProt
- P16083
- Ligands
- FAD, V1Z, ZN, SO4
- Pockets
- 2 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.5.1) | protein | 229 | 41% helix, 16% strand | P16083 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- V1Z · 8-methyl-2-(4-methyl-3-piperazin-1-ylsulfonyl-phenyl) imidazo[1,2-a]pyridine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 624 | 0.76 | 0.81 | 44 | FAD, V1Z |
| 2 | 643 | 0.75 | 0.81 | 43 | FAD, V1Z |
Interfaces
1 interface between chains.
- A–B · 1954 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 7O4D · QR2 inhibitor from a novel sulfanamide series to tackle age related oxidative stress and… · 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 P16083
- Elsewhere: RCSB PDB 7O4D · PDBe 7O4D · UniProt P16083
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