Research workbench
Design and synthesis of disubstituted thiophene and thiazole based inhibitors of jnk for the treatment of neurodegenerative diseases
Analyse Design and synthesis of disubstituted thiophene and thiazole based inhibitors… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3OXI
- Type
- protein
- Length
- 332 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 10; Mitogen-activated protein kinase 8 interacting…
- EC
- 2.7.11.24
- UniProt
- P53779, Q6NUQ9
- Ligands
- SYY
- Pockets
- 2 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 10 (EC 2.7.11.24) | protein | 322 | 42% helix, 17% strand | P53779 |
| J | Mitogen-activated protein kinase 8 interacting protein 1 | protein | 10 | 0% helix, 0% strand | Q6NUQ9 |
Ligands and binding sites
- SYY · methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-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 | 372 | 0.63 | 0.78 | 41 | SYY |
| 2 | 69 | 0.32 | 0.75 | 19 | empty |
Interfaces
1 interface between chains.
- A–J · 610 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3OXI · Design and Synthesis of Disubstituted Thiophene and Thiazole Based Inhibitors of JNK for… · the same entry in another collection · chain A against A, TM-score 1.00
- P53779 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 10 (P53779) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P53779
- Every structure of UniProt Q6NUQ9
- Elsewhere: RCSB PDB 3OXI · PDBe 3OXI · UniProt P53779 · UniProt Q6NUQ9
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.