7jou

CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK1) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR

Method: X-RAY DIFFRACTION Dmax: 84.9 Å Quality: GOOD

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

Rho-associated protein kinase 1

Homo sapiens

UniProt Q13464

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 homooligomer Homooligomer Protein × 2 PDB declaration: dimeric(2) Consistent with protein copy count Chain A; UniProt 6–415 Not recorded VFS N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide × 2 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION;293 K;NULL Resolution 3.32 Å R-free 0.248

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.

31 other PDB entries and 48 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name ROCK1_HUMAN
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 4–413; UniProt 6–415

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 7jou

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 7jou
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2. Structure Basics 2. Structure Basics

Entry ID entry_id7jou
Deposition date deposition_date2020-08-07
Structure title titleCRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK1) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR
Keywords keywordsROCK1, KINASE, TRANSFERASE, 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_guinier24.16
Radius of gyration Rg (electron density) rg_electron23.38
Forward intensity I(0) i030676700.00
Molecular weight molecular_weight42327.0 kDa
Excluded volume excluded_volume52716 ų
Envelope volume envelope_volume65022 ų
Hydration-shell volume shell_volume23828 ų
Envelope diameter envelope_diameter87.8
Shell Rg shell_rg29.70
Envelope Rg envelope_rg23.73
Shape Rg shape_rg23.37
Total Rg total_rg24.17
Total atoms total_atoms2988
Residues n_residues388
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 dmax84.9
Rg (real space) rg_real24.21
Rg uncertainty (real space) rg_real_error0.62
I(0) (real space) i0_real3.0680e+07
I(0) uncertainty (real space) i0_real_error4.1360e+05
Rg (reciprocal space) rg_reciprocal24.20
I(0) (reciprocal space) i0_reciprocal30680000.0000
Solution quality estimate total_estimate0.8580
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary26.5
Skewness Skewness skewness0.446
Kurtosis Kurtosis kurtosis-0.122
Angular range angular_range— – 0.3300 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha5883000.0000
Real-space data points n_real_points65
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.751; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.924; Smooth: 0.973

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (3)

8. Citations (1)

9. Files and Curves (10)