Research workbench
KEAP1 in complex with compound 44
Analyse KEAP1 in complex with compound 44 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6T7Z
- Type
- protein
- Length
- 290 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kelch-like ech-associated protein 1; Acy-SC1-asa-4FB-glu-thr-gly-glu
- UniProt
- Q14145
- Ligands
- MV5
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kelch-like ech-associated protein 1 | protein | 284 | 0% helix, 51% strand | Q14145 |
| B | Acy-SC1-asa-4FB-glu-thr-gly-glu | protein | 6 | 0% helix, 0% strand | — |
Ligands and binding sites
- MV5 · (2~{R})-2-azanyl-3-[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]disulfanyl]propanamide · ligand · chains A, B
- ACT · Acetate ion · additive · 4 copies · chains A
- ACY · Acetic acid · additive · chains B
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 | 498 | 0.73 | 0.82 | 56 | empty |
Interfaces
1 interface between chains.
- A–B · 442 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent, 2 modified (covalent ligand, nonstandard).
Compared structures
- 6T7Z · KEAP1 in complex with compound 44 · the same entry in another collection · chain B against B, 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 6T7Z · PDBe 6T7Z · UniProt Q14145
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