MolNFT v1 · #185663 · protein
KEAP1 compound complex
7Q6Q · Kelch-like ech-associated protein 1: “KEAP1 compound complex”. X-ray diffraction, 3 ligands (8ZL, NA, CL), 4 pockets (best druggability 0.86). MolNFT v1 #185663 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7Q6Q
- 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
- 8ZL, NA, CL
- Pockets
- 4 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 0% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Kelch-like ech-associated protein 1 | protein | 285 | 0% helix, 54% strand | Q14145 |
Ligands and binding sites
- 8ZL · (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide · ligand · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1034 | 0.86 | 0.87 | 122 | 8ZL, CL |
| 2 | 71 | 0.34 | 0.76 | 14 | empty |
| 3 | 77 | 0.31 | 0.74 | 16 | empty |
| 4 | 55 | 0.26 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 655 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7Q6Q · Keap1 compound complex · 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 7Q6Q · PDBe 7Q6Q · UniProt Q14145
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