5uvc

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

Method: X-RAY DIFFRACTION Dmax: 82.0 Å Quality: EXCELLENT

1. Protein Identity and Related Structures Protein Identity & Related Structures

Beta-adrenergic receptor kinase 1

Homo sapiens

UniProt P25098

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein monomer Monomer Protein × 1 PDB declaration: monomeric(1) Consistent with protein copy count Chain A; UniProt 23–538 Fragment:UNP residues 23-538 8PV N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide × 1 SO4 SULFATE ION × 2 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;pH 5.9;273 K;18% PEG MME 2000, 100mM MES pH 5.9, 17.5mM Ammonium Sulfate Resolution 2.65 Å R-free 0.260

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

19 other PDB entries and 19 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name ARBK1_HUMAN
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 32–547; UniProt 23–538

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 5uvc

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 5uvc
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2. Structure Basics 2. Structure Basics

Entry ID entry_id5uvc
Deposition date deposition_date2017-02-20
Structure title titleDesign, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Keywords keywordsKinase, Inhibitor, Heart Failure, TRANSFERASE-TRANSFERASE INHIBITOR complex; TRANSFERASE/TRANSFERASE INHIBITOR
Experimental Method methodX-RAY DIFFRACTION

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier26.45
Radius of gyration Rg (electron density) rg_electron25.42
Forward intensity I(0) i047615400.00
Molecular weight molecular_weight53690.0 kDa
Excluded volume excluded_volume67399 ų
Envelope volume envelope_volume86957 ų
Hydration-shell volume shell_volume28489 ų
Envelope diameter envelope_diameter83.9
Shell Rg shell_rg32.77
Envelope Rg envelope_rg25.52
Shape Rg shape_rg25.42
Total Rg total_rg26.32
Total atoms total_atoms3775
Residues n_residues457
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 −1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax82.0
Rg (real space) rg_real26.41
Rg uncertainty (real space) rg_real_error0.54
I(0) (real space) i0_real4.7620e+07
I(0) uncertainty (real space) i0_real_error6.9660e+05
Rg (reciprocal space) rg_reciprocal26.42
I(0) (reciprocal space) i0_reciprocal47620000.0000
Solution quality estimate total_estimate0.9103
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary28.7
Skewness Skewness skewness0.269
Kurtosis Kurtosis kurtosis-0.506
Angular range angular_range— – 0.3000 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha9573000.0000
Real-space data points n_real_points61
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.958; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.958

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (4)

8. Citations (1)

9. Files and Curves (10)