MolNFT v1 · #179343 · protein
Kelch domain of human KEAP1 bound to NRF2-based cyclic peptide, C[AVA- dpetge]
7K2P · Kelch-like ech-associated protein 1: “Kelch domain of human KEAP1 bound to NRF2-based cyclic peptide, C[AVA- dpetge]”. X-ray diffraction, 1 ligand (DAV), 5 pockets (best druggability 0.75). MolNFT v1 #179343 on GenesisL1: 3D…
- PDB
- 7K2P
- Type
- protein
- Length
- 579 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kelch-like ech-associated protein 1; (DAV)DPETGE
- UniProt
- Q14145
- Ligands
- DAV
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 0% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kelch-like ech-associated protein 1 | protein | 283 | 0% helix, 53% strand | Q14145 |
| B | Kelch-like ech-associated protein 1 | protein | 290 | 0% helix, 52% strand | Q14145 |
| P | (DAV)DPETGE | protein | 6 | 0% helix, 0% strand | — |
Ligands and binding sites
- DAV · Delta-amino valeric acid · ligand · chains A, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 627 | 0.75 | 0.82 | 53 | empty |
| 2 | 586 | 0.73 | 0.80 | 57 | empty |
| 3 | 123 | 0.56 | 0.83 | 27 | empty |
| 4 | 117 | 0.47 | 0.79 | 25 | empty |
| 5 | 50 | 0.34 | 0.79 | 16 | empty |
Interfaces
2 interfaces between chains.
- A–B · 528 Ų buried · 5 hydrogen bonds · protein-protein
- A–P · 450 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 7K2P · Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[AVA-DPETGE] · 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 7K2P · PDBe 7K2P · UniProt Q14145
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