MolNFT v1 · #177709 · protein
Crystal structure of human biliverdin IX-beta reductase B with febuxostat (tei)
7ER9 · Flavin reductase (NADPH): “Crystal structure of human biliverdin IX-beta reductase B with febuxostat (tei)”. X-ray diffraction, 3 ligands (NAP, TEI, SO4), 2 pockets (best druggability 0.83). MolNFT v1 #177709 on GenesisL1: 3D…
- PDB
- 7ER9
- Type
- protein
- Length
- 413 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Flavin reductase (NADPH)
- EC
- 1.5.1.30, 1.3.1.24
- UniProt
- P30043
- Ligands
- NAP, TEI, SO4
- Pockets
- 2 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Flavin reductase (NADPH) (EC 1.5.1.30, 1.3.1.24) | protein | 207 | 36% helix, 21% strand | P30043 |
| B | Flavin reductase (NADPH) (EC 1.5.1.30, 1.3.1.24) | protein | 206 | 38% helix, 21% strand | P30043 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- TEI · 2-(3-cyano-4-isobutoxy-phenyl)-4-methyl-5-thiazole-carboxylic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 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 | 1076 | 0.83 | 0.84 | 83 | NAP, TEI, SO4 |
| 2 | 494 | 0.71 | 0.81 | 50 | NAP, TEI |
Interfaces
1 interface between chains.
- A–B · 738 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 7ER9 · Crystal structure of human Biliverdin IX-beta reductase B with Febuxostat (TEI) · the same entry in another collection · chain A against A, TM-score 1.00
- P30043 · AlphaFold monomer V2.0 prediction for flavin reductase (NADPH) (P30043) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P30043
- Elsewhere: RCSB PDB 7ER9 · PDBe 7ER9 · UniProt P30043
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