Research workbench
KEAP1 in complex with compound 6
Analyse KEAP1 in complex with compound 6 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6SP1
- Type
- protein
- Length
- 570 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
- LQ8
- Pockets
- 3 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 0% helix, 53% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Kelch-like ech-associated protein 1 | protein | 285 | 0% helix, 53% strand | Q14145 |
Ligands and binding sites
- LQ8 · (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene) isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid · ligand · chains A, B
- ACT · Acetate ion · additive · 15 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1060 | 0.86 | 0.87 | 125 | LQ8, ACT |
| 2 | 109 | 0.37 | 0.75 | 28 | empty |
| 3 | 54 | 0.30 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 653 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6SP1 · KEAP1 in complex with compound 6 · 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 6SP1 · PDBe 6SP1 · UniProt Q14145
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