MolNFT v1 · #70464 · protein
Crystal structure of the alpha-kinase domain of myosin heavy chain kinase a complex with amppcp
3LLA: “Crystal structure of the alpha-kinase domain of myosin heavy chain kinase a complex with amppcp”. X-ray diffraction, 3 ligands (ACP, ZN, PO4), 5 pockets (best druggability 0.77). MolNFT v1 #70464 on GenesisL1: 3D structure, binding…
- PDB
- 3LLA
- Type
- protein
- Length
- 509 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
- ACP, ZN, PO4
- Pockets
- 5 · best druggability 0.77
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 | 255 | 22% helix, 29% strand | P42527 |
| B | Myosin heavy chain kinase a (EC 2.7.11.7) | protein | 254 | 22% helix, 27% strand | P42527 |
Ligands and binding sites
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, 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 | 1193 | 0.77 | 0.79 | 117 | empty |
| 2 | 328 | 0.63 | 0.79 | 39 | ACP |
| 3 | 322 | 0.62 | 0.79 | 43 | ACP |
| 4 | 151 | 0.44 | 0.75 | 18 | empty |
| 5 | 51 | 0.35 | 0.79 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 1079 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 3LLA · Crystal Structure of the Alpha-kinase Domain of Myosin Heavy Chain Kinase A Complex with… · 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 A 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 3LLA · PDBe 3LLA · UniProt P42527
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