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Crystal structure of the KEAP1-NEH2 complex

Analyse Crystal structure of the KEAP1-NEH2 complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3ZGC
Type: protein
Length: 577 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Kelch-like ech-associated protein 1; Nuclear factor erythroid 2-related factor 2
UniProt: Q14145, Q16236
Pockets: 4 · best druggability 0.81

Structure

x-ray diffraction · 2 distinct chains · 0% helix, 50% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Kelch-like ech-associated protein 1	protein	285	0% helix, 52% strand	Q14145
C	Nuclear factor erythroid 2-related factor 2	protein	7	0% helix, 0% strand	Q16236

Ligands and binding sites

ACT · Acetate ion · additive · 10 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1112	0.81	0.82	105	ACT
2	420	0.73	0.84	38	empty
3	57	0.29	0.75	15	empty
4	50	0.26	0.74	16	empty

Interfaces

3 interfaces between chains.

A–B · 546 Å² buried · 5 hydrogen bonds · protein-protein
A–C · 455 Å² buried · 12 hydrogen bonds · protein-protein
B–C · 85 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

3ZGC · crystal structure of the KEAP1-NEH2 complex · the same entry in another collection · chain C against C, TM-score 1.00
Q16236 · AlphaFold monomer V2.0 prediction for nuclear factor erythroid 2-related factor 2 (Q16236) · a predicted model of the same protein · chain C against A, TM-score 0.64

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
Every structure of UniProt Q16236
Elsewhere: RCSB PDB 3ZGC · PDBe 3ZGC · UniProt Q14145 · UniProt Q16236

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