Research workbench
Crystal structure of KEAP1 in complex with a small chemical compound, K67
Analyse Crystal structure of KEAP1 in complex with a small chemical compound, K67 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4ZY3
- 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
- Q9Z2X8
- Ligands
- K67
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 0% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Kelch-like ech-associated protein 1 | protein | 285 | 0% helix, 52% strand | Q9Z2X8 |
Ligands and binding sites
- K67 · N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide) · ligand · 2 copies · chains A, B
- FMT · Formic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 601 | 0.74 | 0.81 | 54 | K67 |
| 2 | 630 | 0.74 | 0.81 | 53 | K67 |
| 3 | 169 | 0.50 | 0.78 | 25 | empty |
| 4 | 138 | 0.37 | 0.73 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 464 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4ZY3 · Crystal Structure of Keap1 in Complex with a small chemical compound, K67 · the same entry in another collection · chain A against A, TM-score 1.00
- Q9Z2X8 · AlphaFold monomer V2.0 prediction for kelch-like ech-associated protein 1 (Q9Z2X8) · a predicted model of the same protein · 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 Q9Z2X8
- Elsewhere: RCSB PDB 4ZY3 · PDBe 4ZY3 · UniProt Q9Z2X8
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