MolNFT v1 · #125544 · protein
Structure of the human quinone reductase 2 (NQO2) in complex with crenolanib
5LBY · Ribosyldihydronicotinamide dehydrogenase [quinone]: “Structure of the human quinone reductase 2 (NQO2) in complex with crenolanib”. X-ray diffraction, 3 ligands (FAD, 6T2, ZN), 2 pockets (best druggability 0.77). MolNFT v1 #125544…
- PDB
- 5LBY
- Type
- protein
- Length
- 456 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, 6T2, ZN
- Pockets
- 2 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Ribosyldihydronicotinamide dehydrogenase [quinone] (EC 1.10.5.1) | protein | 228 | 44% helix, 17% strand | P16083 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- 6T2 · 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine · 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 | 537 | 0.77 | 0.84 | 39 | FAD, 6T2 |
| 2 | 604 | 0.77 | 0.83 | 41 | FAD, 6T2 |
Interfaces
1 interface between chains.
- A–B · 1982 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 5LBY · Structure of the human qui reductase 2 (NQO2) in complex with crenolanib · 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 5LBY · PDBe 5LBY · UniProt P16083
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