Research workbench
Structure of KEAP1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H- tetrazol-5-YL)CYCLOHEXYL]CARBONYL}-1,2,3,4-tetrahydroisoquinolin-1- YL]METHYL}-1H-isoindole-1,3(2H)-dione
Analyse Structure of KEAP1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4L7C
- Type
- protein
- Length
- 858 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kelch-like ech-associated protein 1
- UniProt
- Q14145
- Ligands
- 1VW
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 0% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Kelch-like ech-associated protein 1 | protein | 286 | 0% helix, 50% strand | Q14145 |
Ligands and binding sites
- 1VW · 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione · ligand · 3 copies · chains A, B, C
- ACT · Acetate ion · additive · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 734 | 0.76 | 0.81 | 72 | 1VW, ACT |
| 2 | 739 | 0.76 | 0.81 | 55 | 1VW, ACT |
| 3 | 718 | 0.76 | 0.81 | 57 | 1VW, ACT |
| 4 | 724 | 0.70 | 0.77 | 63 | empty |
| 5 | 99 | 0.37 | 0.75 | 16 | empty |
Interfaces
3 interfaces between chains.
- B–C · 793 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 259 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 143 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4L7C · Structure of keap1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]c… · 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 4L7C · PDBe 4L7C · UniProt Q14145
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