Research workbench
Crystal structure of JNK1 in complex with JIP1 peptide and 7-fluoro-3- [4-(2-hydroxy-ethanesulfonyl)-benzyl]-4-oxo-1-phenyl-1,4-dihydro- quinoline-2-carboxylic acid methyl ester
Analyse Crystal structure of JNK1 in complex with JIP1 peptide and 7-fluoro-3… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4G1W
- Type
- protein
- Length
- 331 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 8; C-jun-amino-terminal kinase-interacting protein 1
- EC
- 2.7.1.37
- UniProt
- A1L4K2, Q9UQF2
- Ligands
- G1W
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 8 (EC 2.7.1.37) | protein | 322 | 41% helix, 18% strand | A1L4K2 |
| B | C-jun-amino-terminal kinase-interacting protein 1 | protein | 9 | 0% helix, 0% strand | Q9UQF2 |
Ligands and binding sites
- G1W · methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate · ligand · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 420 | 0.66 | 0.79 | 36 | G1W |
| 2 | 83 | 0.36 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 606 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4G1W · Crystal structure of JNK1 in complex with JIP1 peptide and… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UQF2 · AlphaFold monomer V2.0 prediction for C-jun-amino-terminal kinase- interacting protein 1… · a predicted model of the same protein · chain B against A, TM-score 0.49
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 A1L4K2
- Every structure of UniProt Q9UQF2
- Elsewhere: RCSB PDB 4G1W · PDBe 4G1W · UniProt A1L4K2 · UniProt Q9UQF2
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