Research workbench
Design, synthesis, and evaluation of the first selective and potent G- protein-coupled receptor kinase 2 (GRK2) inhibitor for the potential treatment of heart failure
Analyse Design, synthesis, and evaluation of the first selective and potent G… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5UVC
- Type
- protein
- Length
- 457 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-adrenergic receptor kinase 1
- EC
- 2.7.11.15
- UniProt
- P25098
- Ligands
- 8PV, SO4
- Pockets
- 7 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-adrenergic receptor kinase 1 (EC 2.7.11.15) | protein | 457 | 51% helix, 11% strand | P25098 |
Ligands and binding sites
- 8PV · N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 269 | 0.64 | 0.81 | 35 | 8PV |
| 2 | 136 | 0.43 | 0.76 | 20 | empty |
| 3 | 102 | 0.43 | 0.77 | 11 | empty |
| 4 | 112 | 0.41 | 0.76 | 13 | empty |
| 5 | 83 | 0.37 | 0.76 | 19 | SO4 |
Compared structures
- 5UVC · Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled… · the same entry in another collection · chain A against A, TM-score 1.00
- P25098 · AlphaFold monomer V2.0 prediction for beta-adrenergic receptor kinase 1 (P25098) · a predicted model of the same protein · chain A against A, TM-score 0.92
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 P25098
- Elsewhere: RCSB PDB 5UVC · PDBe 5UVC · UniProt P25098
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