MolNFT v1 · #161694 · protein

Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction

6QMC · Kelch-like ech-associated protein 1: “Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction”. X-ray diffraction, 1 ligand (J6H), 1 pocket (best druggability 0.73). MolNFT v1 #161694 on GenesisL1: 3D structure…

PDB: 6QMC
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: J6H
Pockets: 1 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 1% helix, 51% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Kelch-like ech-associated protein 1	protein	289	1% helix, 51% strand	Q9Z2X8

Ligands and binding sites

J6H · (3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid · ligand · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	611	0.73	0.81	57	J6H

Compared structures

6QMC · 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 6QMC · PDBe 6QMC · UniProt Q9Z2X8

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