MolNFT v1 · #81818 · protein
Structural and functional analysis of quercetagetin, a natural JNK1 inhibitor
3V3V · Mitogen-activated protein kinase 8: “Structural and functional analysis of quercetagetin, a natural JNK1 inhibitor”. X-ray diffraction, 3 ligands (MYU, SO4, CL), 6 pockets (best druggability 0.66). MolNFT v1 #81818 on GenesisL1: 3D…
- PDB
- 3V3V
- Type
- protein
- Length
- 361 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
- 2.7.11.24
- UniProt
- P45983, Q9WVI9
- Ligands
- MYU, SO4, CL
- Pockets
- 6 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 8 (EC 2.7.11.24) | protein | 351 | 38% helix, 16% strand | P45983 |
| B | C-jun-amino-terminal kinase-interacting protein 1 | protein | 10 | 0% helix, 0% strand | Q9WVI9 |
Ligands and binding sites
- MYU · 3,5,6,7-tetrahydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one · ligand · chains A
- SO4 · Sulfate ion · ion · 7 copies · chains A, B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 187 | 0.66 | 0.85 | 26 | MYU |
| 2 | 102 | 0.61 | 0.87 | 20 | empty |
| 3 | 138 | 0.42 | 0.75 | 21 | SO4 |
| 4 | 57 | 0.28 | 0.74 | 16 | empty |
| 5 | 52 | 0.27 | 0.74 | 10 | empty |
Interfaces
1 interface between chains.
- A–B · 639 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3V3V · Structural and functional analysis of quercetagetin, a natural JNK1 inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P45983 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 8 (P45983) · a predicted model of the same protein · chain A against A, TM-score 0.97
- Q9WVI9 · 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 0.42
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 P45983
- Every structure of UniProt Q9WVI9
- Elsewhere: RCSB PDB 3V3V · PDBe 3V3V · UniProt P45983 · UniProt Q9WVI9
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