8bzj

Human MST3 (STK24) kinase in complex with inhibitor MRLW5

Method: X-RAY DIFFRACTION Dmax: 88.5 Å Quality: EXCELLENT

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

Serine/threonine-protein kinase 24

Homo sapiens

UniProt Q9Y6E0

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 4–301 Not recorded SJX 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;293 K;Protein solution: 11 mg/mL MST3 in 25 mM HEPES pH 7.5, 200 mM NaCl, 0.5 mM TCEP, 5% glycerol, with 1 mM inhibitor). Crystallization buffer: 12% PEG 6000, 0.1 M HEPES pH 7.4. Resolution 2.52 Å R-free 0.250
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric(1) Consistent with protein copy count Chain B; UniProt 4–301 Not recorded SJX 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;293 K;Protein solution: 11 mg/mL MST3 in 25 mM HEPES pH 7.5, 200 mM NaCl, 0.5 mM TCEP, 5% glycerol, with 1 mM inhibitor). Crystallization buffer: 12% PEG 6000, 0.1 M HEPES pH 7.4. Resolution 2.52 Å R-free 0.250

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.

33 other PDB entries and 37 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name STK24_HUMAN
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 2–299; UniProt 4–301 Author chain B; PDBConstruct 2–299; UniProt 4–301

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 8bzj

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 8bzj
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2. Structure Basics 2. Structure Basics

Entry ID entry_id8bzj
Deposition date deposition_date2022-12-14
Structure title titleHuman MST3 (STK24) kinase in complex with inhibitor MRLW5
Keywords keywordsselective kinase inhibitors, structure-based drug design, TRANSFERASE; TRANSFERASE
Experimental Method methodX-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier27.70
Radius of gyration Rg (electron density) rg_electron27.00
Forward intensity I(0) i049878600.00
Molecular weight molecular_weight57473.0 kDa
Excluded volume excluded_volume72885 ų
Envelope volume envelope_volume89833 ų
Hydration-shell volume shell_volume28290 ų
Envelope diameter envelope_diameter94.1
Shell Rg shell_rg33.67
Envelope Rg envelope_rg26.96
Shape Rg shape_rg27.00
Total Rg total_rg27.74
Total atoms total_atoms4065
Residues n_residues531
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 dmax88.5
Rg (real space) rg_real27.71
Rg uncertainty (real space) rg_real_error0.65
I(0) (real space) i0_real4.9880e+07
I(0) uncertainty (real space) i0_real_error7.2570e+05
Rg (reciprocal space) rg_reciprocal27.71
I(0) (reciprocal space) i0_reciprocal49880000.0000
Solution quality estimate total_estimate0.9024
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary29.5
Skewness Skewness skewness0.317
Kurtosis Kurtosis kurtosis-0.510
Angular range angular_range— – 0.2850 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha11230000.0000
Real-space data points n_real_points58
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.932; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.983; Smooth: 0.947

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (4)

8. Citations (1)

9. Files and Curves (10)