MolNFT v1 · #110095 · protein

Crystal structure of 2,2'-(naphthalene-1,4-DIYLBIS(((4-methoxyphenyl) SULFONYL)AZANEDIYL))DIACETAMIDE bound to human KEAP1 kelch domain

4XMB · Kelch-like ech-associated protein 1: “Crystal structure of 2,2'-(naphthalene-1,4-DIYLBIS(((4-methoxyphenyl) SULFONYL)AZANEDIYL))DIACETAMIDE bound…”. X-ray diffraction, 1 ligand (41P), 1 pocket (best druggability 0.75). MolNFT v1…

PDB: 4XMB
Type: protein
Length: 286 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Kelch-like ech-associated protein 1
UniProt: Q14145
Ligands: 41P
Pockets: 1 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 0% helix, 52% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Kelch-like ech-associated protein 1	protein	286	0% helix, 52% strand	Q14145

Ligands and binding sites

41P · 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide · 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	630	0.75	0.81	53	41P

Compared structures

4XMB · Crystal structure of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))d… · 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 4XMB · PDBe 4XMB · UniProt Q14145

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