Research workbench
Kelch domain of human KEAP1 bound to inhibitory small molecule fragment: hydroxyphenyl propionic acid
Analyse Kelch domain of human KEAP1 bound to inhibitory small molecule fragment… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5WHL
- 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
- HPP, SO4
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 1% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kelch-like ech-associated protein 1 | protein | 280 | 1% helix, 49% strand | Q14145 |
| B | Kelch-like ech-associated protein 1 | protein | 289 | 1% helix, 54% strand | Q14145 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 864 | 0.77 | 0.80 | 87 | HPP |
| 2 | 578 | 0.73 | 0.81 | 59 | SO4 |
| 3 | 168 | 0.62 | 0.83 | 24 | empty |
| 4 | 118 | 0.54 | 0.82 | 29 | empty |
| 5 | 119 | 0.38 | 0.73 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 522 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5WHL · Kelch domain of human Keap1 bound to inhibitory small molecule fragment: hydroxyphenyl… · 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 Q14145
- Elsewhere: RCSB PDB 5WHL · PDBe 5WHL · UniProt Q14145
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