1rej

Crystal structure of cAMP-dependent protein kinase complexed with balanol analog 1

Method: X-RAY DIFFRACTION Dmax: 65.8 Å Quality: EXCELLENT

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

cAMP-dependent protein kinase, alpha-catalytic subunit

Mus musculus

UniProt P05132

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 1–350 Non-standard monomer:Yes (specific site not provided by mmCIF) B1L 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOATE × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;pH 8;277.15 K;MPD, Bicine, Tris-HCl, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K Resolution 2.20 Å R-free 0.291

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.

84 other PDB entries and 99 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name KAPCA_MOUSE
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 1–350; UniProt 1–350

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 1rej

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1rej
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1rej
Deposition date deposition_date2003-11-06
Structure title titleCrystal structure of cAMP-dependent protein kinase complexed with balanol analog 1
Keywords keywordsprotein kinase, natural product inhibitor, ligand binding, specificity determinants, conformational malleability, TRANSFERASE; TRANSFERASE
Experimental Method methodX-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier20.98
Radius of gyration Rg (electron density) rg_electron19.64
Forward intensity I(0) i022876300.00
Molecular weight molecular_weight37591.0 kDa
Excluded volume excluded_volume47363 ų
Envelope volume envelope_volume53030 ų
Hydration-shell volume shell_volume22168 ų
Envelope diameter envelope_diameter68.6
Shell Rg shell_rg26.42
Envelope Rg envelope_rg19.85
Shape Rg shape_rg19.61
Total Rg total_rg20.61
Total atoms total_atoms2662
Residues n_residues333
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 dmax65.8
Rg (real space) rg_real20.86
Rg uncertainty (real space) rg_real_error0.33
I(0) (real space) i0_real2.2880e+07
I(0) uncertainty (real space) i0_real_error2.9260e+05
Rg (reciprocal space) rg_reciprocal20.88
I(0) (reciprocal space) i0_reciprocal22880000.0000
Solution quality estimate total_estimate0.9002
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary26.7
Skewness Skewness skewness0.188
Kurtosis Kurtosis kurtosis-0.399
Angular range angular_range— – 0.3800 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha5069000.0000
Real-space data points n_real_points70
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.903; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.997

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (3)

7. Fold Classification (SCOP + CATH) 3 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd1reja_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamilyd.144.1 — Protein kinase-like (PK-like)
Family Family familyd.144.1.7 — Protein kinases, catalytic subunit

CATH v4.4 (2 domains)

Domain ID domain_id1rejA01
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily10 — Transferase(Phosphotransferase) domain 1
Domain ID domain_id1rejA02
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily20 — Phosphorylase Kinase; domain 1

8. Citations (2)

9. Files and Curves (10)