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Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64014
Analyse Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5DAD
- Type
- protein
- Length
- 123 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.61
- Source
- Homo sapiens
- Molecule
- Kelch-like ECH-associated protein 1
- UniProt
- Q14145
- Ligands
- TX6
- Pockets
- 1 · best druggability 0.33
Structure
x-ray diffraction · resolution 2.61 · 1 distinct chain · 53% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kelch-like ECH-associated protein 1 | protein | 123 | 53% helix, 14% strand | Q14145 |
Ligands and binding sites
- TX6 · (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile · 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 69 | 0.33 | 0.75 | 16 | TX6 |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5DAD · Crystal structure of human KEAP1 btb domain in complex with small molecule TX64014 · the same entry in another collection · chain A against A, TM-score 1.00
- Q14145 · AlphaFold monomer V2.0 prediction for kelch-like ech-associated protein 1 (Q14145) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 5DAD · PDBe 5DAD · UniProt Q14145
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