Research workbench
G protein-coupled receptor kinase 2 in complex with GSK180736A
Analyse G protein-coupled receptor kinase 2 in complex with GSK180736A in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4PNK
- Type
- protein
- Length
- 1,026 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-adrenergic receptor kinase 1; Guanine nucleotide-binding protein G(I)/G(S)/G(T)…
- EC
- 2.7.11.15
- UniProt
- P25098, P62873, P63212
- Ligands
- KZQ
- Pockets
- 11 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 32% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-adrenergic receptor kinase 1 (EC 2.7.11.15) | protein | 625 | 43% helix, 16% strand | P25098 |
| B | Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1 | protein | 339 | 7% helix, 47% strand | P62873 |
| G | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2 | protein | 62 | 58% helix, 0% strand | P63212 |
Ligands and binding sites
- KZQ · (4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 610 | 0.79 | 0.85 | 60 | empty |
| 2 | 303 | 0.69 | 0.83 | 42 | KZQ |
| 3 | 454 | 0.60 | 0.75 | 55 | empty |
| 4 | 203 | 0.51 | 0.76 | 29 | empty |
| 5 | 147 | 0.44 | 0.76 | 24 | empty |
Interfaces
2 interfaces between chains.
- B–G · 2400 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 1135 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 4PNK · G protein-coupled receptor kinase 2 in complex with GSK180736A · the same entry in another collection · chain A against A, TM-score 1.00
- P62873 · AlphaFold monomer V2.0 prediction for guanine nucleotide-binding protein G(I)/G(S)/G(T)… · a predicted model of the same protein · chain B against A, TM-score 0.99
- 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 0.98
- P63212 · AlphaFold monomer V2.0 prediction for guanine nucleotide-binding protein G(I)/G(S)/G(O)… · a predicted model of the same protein · chain G against A, TM-score 0.64
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
- Every structure of UniProt P62873
- Every structure of UniProt P63212
- Elsewhere: RCSB PDB 4PNK · PDBe 4PNK · UniProt P25098 · UniProt P62873 · UniProt P63212
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