Research workbench

Bovine GRK2 in complex with gbetagamma subunits and CCG224406

Analyse Bovine GRK2 in complex with gbetagamma subunits and CCG224406 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5HE2
Type: protein
Length: 1,025 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: P21146, P62873, P59768
Ligands: F0S
Pockets: 9 · best druggability 0.79

Structure

x-ray diffraction · 3 distinct chains · 33% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-adrenergic receptor kinase 1 (EC 2.7.11.15)	protein	628	44% helix, 16% strand	P21146
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	58	57% helix, 0% strand	P59768

Ligands and binding sites

F0S · (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	622	0.79	0.85	58	empty
2	376	0.63	0.78	44	F0S
3	490	0.61	0.75	50	empty
4	218	0.53	0.77	31	empty
5	252	0.50	0.75	33	empty

Interfaces

2 interfaces between chains.

B–G · 2359 Å² buried · 24 hydrogen bonds · protein-protein
A–B · 1132 Å² buried · 14 hydrogen bonds · protein-protein

Compared structures

5HE2 · Bovine GRK2 in complex with Gbetagamma subunits and CCG224406 · 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
P21146 · AlphaFold monomer V2.0 prediction for beta-adrenergic receptor kinase 1 (P21146) · a predicted model of the same protein · chain A against A, TM-score 0.99
P59768 · 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 0.90

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 P21146
Every structure of UniProt P62873
Every structure of UniProt P59768
Elsewhere: RCSB PDB 5HE2 · PDBe 5HE2 · UniProt P21146 · UniProt P62873 · UniProt P59768

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