Research workbench
X-ray structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values
Analyse X-ray structural study of quinone reductase II inhibition by compounds with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3OX1
- Type
- protein
- Length
- 457 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ribosyldihydronicotinamide dehydrogenase [quinone]
- EC
- 1.10.99.2
- UniProt
- P16083
- Ligands
- FAD, 695, ZN
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) | protein | 228 | 42% helix, 16% strand | P16083 |
| B | Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.99.2) | protein | 229 | 40% helix, 16% strand | P16083 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- 695 · N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
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 | 603 | 0.78 | 0.83 | 45 | FAD, 695 |
| 2 | 622 | 0.76 | 0.82 | 48 | FAD, 695 |
Interfaces
1 interface between chains.
- A–B · 2012 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3OX1 · X-ray Structural study of qui reductase II inhibition by compounds with micromolar to… · 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 3OX1 · PDBe 3OX1 · UniProt P16083
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.