MolNFT v1 · #112473 · protein
Crystal structure of the alpha-kinase domain of myosin-II heavy chain kinase a in complex with adenosine
4ZME · Myosin heavy chain kinase a: “Crystal structure of the alpha-kinase domain of myosin-II heavy chain kinase a in complex with adenosine”. X-ray diffraction, 3 ligands (ADN, ZN, PO4), 5 pockets (best druggability 0.76). MolNFT v1…
- PDB
- 4ZME
- Type
- protein
- Length
- 517 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Myosin heavy chain kinase a
- EC
- 2.7.11.7
- UniProt
- P42527
- Ligands
- ADN, ZN, PO4
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 22% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Myosin heavy chain kinase a (EC 2.7.11.7) | protein | 262 | 22% helix, 28% strand | P42527 |
| B | Myosin heavy chain kinase a (EC 2.7.11.7) | protein | 255 | 23% helix, 28% strand | P42527 |
Ligands and binding sites
- ADN · Adenosine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 4 copies · chains A, B
- PGE · Triethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1195 | 0.76 | 0.78 | 111 | empty |
| 2 | 295 | 0.59 | 0.78 | 37 | ADN, PO4 |
| 3 | 231 | 0.57 | 0.79 | 33 | ADN, PO4 |
| 4 | 100 | 0.39 | 0.76 | 18 | empty |
| 5 | 72 | 0.34 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1075 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 4ZME · Crystal Structure of the Alpha-kinase Domain of Myosin-II Heavy Chain Kinase A in Complex… · the same entry in another collection · chain A against A, TM-score 1.00
- P42527 · AlphaFold monomer V2.0 prediction for myosin heavy chain kinase a (P42527) · a predicted model of the same protein · chain B against A, TM-score 0.80
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 P42527
- Elsewhere: RCSB PDB 4ZME · PDBe 4ZME · UniProt P42527
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