MolNFT v1 · #161701 · protein
Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
6QMJ · Kelch-like ech-associated protein 1: “Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction”. X-ray diffraction, 3 ligands (J6K, SO4, CL), 1 pocket (best druggability 0.73). MolNFT v1 #161701 on GenesisL1: 3D…
- PDB
- 6QMJ
- Type
- protein
- Length
- 289 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kelch-like ech-associated protein 1
- UniProt
- Q9Z2X8
- Ligands
- J6K, SO4, CL
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 1% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kelch-like ech-associated protein 1 | protein | 289 | 1% helix, 52% strand | Q9Z2X8 |
Ligands and binding sites
- J6K · (3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl) amino]methyl]phenyl]propanoic acid · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 636 | 0.73 | 0.80 | 52 | CL, J6K |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6QMJ · Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction · 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 6QMJ · PDBe 6QMJ · UniProt Q9Z2X8
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