MolNFT v1 · #179330 · protein
Kelch domain of human KEAP1 bound to NRF2 peptide, adeetgeaa
7K2C · Kelch-like ech-associated protein 1: “Kelch domain of human KEAP1 bound to NRF2 peptide, adeetgeaa”. X-ray diffraction, 3 ligands (ACE, NH2, SO4), 4 pockets (best druggability 0.77). MolNFT v1 #179330 on GenesisL1: 3D structure…
- PDB
- 7K2C
- Type
- protein
- Length
- 582 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kelch-like ech-associated protein 1; NRF2 PEPTIDE,ADEETGEAA
- UniProt
- Q14145
- Ligands
- ACE, NH2, SO4
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 3 distinct chains · 0% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kelch-like ech-associated protein 1 | protein | 283 | 0% helix, 49% strand | Q14145 |
| B | Kelch-like ech-associated protein 1 | protein | 290 | 0% helix, 52% strand | Q14145 |
| P | NRF2 PEPTIDE,ADEETGEAA | protein | 9 | 0% helix, 0% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · chains P
- NH2 · Amino group · ion · chains A, P
- SO4 · Sulfate ion · ion · chains A, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 662 | 0.77 | 0.83 | 74 | empty |
| 2 | 587 | 0.73 | 0.80 | 61 | empty |
| 3 | 91 | 0.54 | 0.85 | 21 | empty |
| 4 | 77 | 0.33 | 0.75 | 15 | empty |
Interfaces
2 interfaces between chains.
- A–P · 548 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 477 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7K2C · Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEAA · 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 7K2C · PDBe 7K2C · UniProt Q14145
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