MolNFT v1 · #57880 · protein
Crystal structure of human non-phosphorylated MKK4 kinase domain ternary complex with AMP-pnp and P38 peptide
3ALO · Dual specificity mitogen-activated protein kinase kinase 4: “Crystal structure of human non-phosphorylated MKK4 kinase domain ternary complex with AMP-pnp and P38 peptide”. X-ray diffraction, 2 ligands (ANP, MG), 3 pockets (best…
- PDB
- 3ALO
- Type
- protein
- Length
- 297 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity mitogen-activated protein kinase kinase 4; P38 peptide
- EC
- 2.7.12.2
- UniProt
- P45985
- Ligands
- ANP, MG
- Pockets
- 3 · best druggability 0.62
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity mitogen-activated protein kinase kinase 4 (EC 2.7.12.2) | protein | 289 | 40% helix, 17% strand | P45985 |
| E | P38 peptide | protein | 8 | 0% helix, 0% strand | — |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 246 | 0.62 | 0.81 | 32 | MG, ANP |
| 2 | 96 | 0.39 | 0.76 | 29 | empty |
| 3 | 106 | 0.35 | 0.73 | 26 | empty |
Interfaces
1 interface between chains.
- A–E · 594 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 3ALO · Crystal structure of human non-phosphorylated MKK4 kinase domain ternary complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P45985 · AlphaFold monomer V2.0 prediction for dual specificity mitogen- activated protein kinase… · a predicted model of the same protein · chain A against A, TM-score 0.90
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 P45985
- Elsewhere: RCSB PDB 3ALO · PDBe 3ALO · UniProt P45985
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