Research workbench
Crystal structure of N-(4-((4-methoxy-N-(2,2,2-TRIFLUOROETHYL)PHENYL) SULFONAMIDO)ISOQUINOLIN-1-yl)-N-((4-METHOXYPHENYL)SULFONYL)GLYCINE bound to human KEAP1 kelch domain
Analyse Crystal structure of N-(4-((4-methoxy-N-(2,2,2-TRIFLUOROETHYL)PHENYL)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6UF0
- Type
- protein
- Length
- 570 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kelch-like ech-associated protein 1
- UniProt
- Q14145
- Ligands
- Q5V, Q5Y, NA
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 1% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kelch-like ech-associated protein 1 | protein | 286 | 1% helix, 50% strand | Q14145 |
| B | Kelch-like ech-associated protein 1 | protein | 284 | 0% helix, 49% strand | Q14145 |
Ligands and binding sites
- Q5V · N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl) sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine · ligand · chains A, B
- Q5Y · N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl) sulfonyl]amino}naphthalen-1-yl)glycine · ligand · chains B
- NA · Sodium ion · metal · 2 copies · chains A, B
- FMT · Formic acid · additive · 8 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1101 | 0.79 | 0.80 | 81 | Q5V, FMT, NA |
| 2 | 652 | 0.74 | 0.81 | 52 | Q5Y, NA |
Interfaces
1 interface between chains.
- A–B · 136 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6UF0 · Crystal structure of N-(4-((4-methoxy-N-(2,2,2-trifluoroethyl)phenyl)sulfonamido)isoquinol… · 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 6UF0 · PDBe 6UF0 · UniProt Q14145
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