MolNFT v1 · #119162 · protein
Structure of the KEAP1 kelch domain in complex with a small molecule inhibitor.
5FNR · Kelch-like ech-associated protein 1: “Structure of the KEAP1 kelch domain in complex with a small molecule inhibitor.”. X-ray diffraction, 1 ligand (XMS), 1 pocket (best druggability 0.73). MolNFT v1 #119162 on GenesisL1: 3D…
- PDB
- 5FNR
- Type
- protein
- Length
- 289 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kelch-like ech-associated protein 1
- UniProt
- Q9Z2X8
- Ligands
- XMS
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 1% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kelch-like ech-associated protein 1 | protein | 289 | 1% helix, 51% strand | Q9Z2X8 |
Ligands and binding sites
- XMS · (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 607 | 0.73 | 0.80 | 56 | XMS |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 5FNR · Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. · the same entry in another collection · chain A against A, TM-score 1.00
- Q9Z2X8 · AlphaFold monomer V2.0 prediction for kelch-like ech-associated protein 1 (Q9Z2X8) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q9Z2X8
- Elsewhere: RCSB PDB 5FNR · PDBe 5FNR · UniProt Q9Z2X8
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