MolNFT v1 · #98362 · protein
Structure of KEAP1 kelch domain with (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1, 3-dihydro-2H-isoindol-2-YL)METHYL]-3,4-dihydroisoquinolin-2(1H)- YL]CARBONYL}CYCLOHEXANECARBOXYLIC acid
4L7B · Kelch-like ech-associated protein 1: “Structure of KEAP1 kelch domain with (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1…”. X-ray diffraction, 2 ligands (1VV, NA), 3 pockets (best druggability 0.86). MolNFT v1 #98362 on GenesisL1: 3D structure…
- PDB
- 4L7B
- Type
- protein
- Length
- 583 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kelch-like ech-associated protein 1
- UniProt
- Q14145
- Ligands
- 1VV, NA
- Pockets
- 3 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kelch-like ech-associated protein 1 | protein | 291 | 0% helix, 52% strand | Q14145 |
| B | Kelch-like ech-associated protein 1 | protein | 292 | 0% helix, 51% strand | Q14145 |
Ligands and binding sites
- 1VV · (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid · ligand · chains A, B
- NA · Sodium ion · metal · chains A, B
- ACT · Acetate ion · additive · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1151 | 0.86 | 0.87 | 126 | ACT, 1VV |
| 2 | 134 | 0.37 | 0.73 | 26 | NA |
| 3 | 59 | 0.29 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 714 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4L7B · Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindo… · 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 4L7B · PDBe 4L7B · UniProt Q14145
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