MolNFT v1 · #177711 · protein
Crystal structure of human biliverdin IX-beta reductase B with ataluren (ptc)
7ERB · Flavin reductase (NADPH): “Crystal structure of human biliverdin IX-beta reductase B with ataluren (ptc)”. X-ray diffraction, 3 ligands (NAP, JBF, SO4), 8 pockets (best druggability 0.81). MolNFT v1 #177711 on GenesisL1: 3D…
- PDB
- 7ERB
- Type
- protein
- Length
- 824 residues
- Chains
- 4
- 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, JBF, SO4
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Flavin reductase (NADPH) (EC 1.5.1.30, 1.3.1.24) | protein | 206 | 36% helix, 21% strand | P30043 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, D, B, C
- JBF · 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 6 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 825 | 0.81 | 0.84 | 65 | JBF, NAP |
| 2 | 869 | 0.81 | 0.83 | 67 | JBF, NAP |
| 3 | 574 | 0.76 | 0.83 | 62 | NAP, JBF |
| 4 | 660 | 0.75 | 0.81 | 63 | NAP, JBF |
| 5 | 376 | 0.67 | 0.80 | 45 | SO4 |
Interfaces
6 interfaces between chains.
- A–D · 733 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 731 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 718 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 679 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 175 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 7ERB · Crystal structure of human Biliverdin IX-beta reductase B with Ataluren (PTC) · the same entry in another collection · chain D against D, TM-score 1.00
- P30043 · AlphaFold monomer V2.0 prediction for flavin reductase (NADPH) (P30043) · a predicted model of the same protein · chain A 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 7ERB · PDBe 7ERB · UniProt P30043
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