Research workbench
Ternary complex of P38 and MK2 with a P38 inhibitor
Analyse Ternary complex of P38 and MK2 with a P38 inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4TYH
- Type
- protein
- Length
- 674 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MAP kinase-activated protein kinase 2; Mitogen-activated protein kinase 14
- EC
- 2.7.11.1, 2.7.11.24
- UniProt
- P49137, P47811
- Ligands
- 39G
- Pockets
- 9 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | MAP kinase-activated protein kinase 2 (EC 2.7.11.1) | protein | 339 | 40% helix, 17% strand | P49137 |
| B | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 335 | 39% helix, 15% strand | P47811 |
Ligands and binding sites
- 39G · N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 747 | 0.88 | 0.91 | 95 | 39G |
| 2 | 264 | 0.76 | 0.89 | 49 | empty |
| 3 | 197 | 0.55 | 0.78 | 21 | empty |
| 4 | 105 | 0.53 | 0.83 | 17 | empty |
| 5 | 137 | 0.51 | 0.80 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 3163 Ų buried · 54 hydrogen bonds · protein-protein
Compared structures
- 4TYH · Ternary complex of P38 and MK2 with a P38 inhibitor · 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 P49137
- Every structure of UniProt P47811
- Elsewhere: RCSB PDB 4TYH · PDBe 4TYH · UniProt P49137 · UniProt P47811
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