MolNFT v1 · #138386 · protein
Kelch domain of human KEAP1 bound to small molecule inhibitor fragment: 4-oxo-4H-1-benzopyran-2-carboxylic acid
5WHO · Kelch-like ech-associated protein 1: “Kelch domain of human KEAP1 bound to small molecule inhibitor fragment: 4-oxo-4H-1-benzopyran-2-carboxylic…”. X-ray diffraction, 2 ligands (AO7, SO4), 4 pockets (best druggability 0.76). MolNFT…
- PDB
- 5WHO
- Type
- protein
- Length
- 569 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kelch-like ech-associated protein 1
- UniProt
- Q14145
- Ligands
- AO7, SO4
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Kelch-like ech-associated protein 1 | protein | 289 | 0% helix, 51% strand | Q14145 |
| A | Kelch-like ech-associated protein 1 | protein | 280 | 0% helix, 49% strand | Q14145 |
Ligands and binding sites
- AO7 · 4-oxo-4H-1-benzopyran-2-carboxylic acid · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 559 | 0.76 | 0.83 | 65 | SO4 |
| 2 | 443 | 0.73 | 0.83 | 38 | empty |
| 3 | 537 | 0.73 | 0.81 | 53 | AO7 |
| 4 | 188 | 0.67 | 0.85 | 24 | empty |
Interfaces
1 interface between chains.
- B–A · 664 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 5WHO · Kelch domain of human Keap1 bound to small molecule inhibitor fragment… · the same entry in another collection · chain B against B, 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 Q14145
- Elsewhere: RCSB PDB 5WHO · PDBe 5WHO · UniProt Q14145
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