7rsv

Structure of the VPS34 kinase domain with compound 5

Method: X-RAY DIFFRACTION Dmax: 101.2 Å Quality: GOOD

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

Phosphatidylinositol 3-kinase catalytic subunit type 3

Homo sapiens

UniProt Q8NEB9

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 282–879 Not recorded 7IQ (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one × 1 GOL GLYCEROL × 2 NA SODIUM ION × 4 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;277.15 K;0.2M Potassium/Sodium tartrate 0.1M Bis-Tris propane pH7.5, 20% PEG3350 0.7% v/v 1-butanol Resolution 1.78 Å R-free 0.214
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric(1) Consistent with protein copy count Chain B; UniProt 282–879 Not recorded 7IQ (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one × 1 GOL GLYCEROL × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;277.15 K;0.2M Potassium/Sodium tartrate 0.1M Bis-Tris propane pH7.5, 20% PEG3350 0.7% v/v 1-butanol Resolution 1.78 Å R-free 0.214

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.

40 other PDB entries and 49 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name PK3C3_HUMAN
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 15–612; UniProt 282–879 Author chain B; PDBConstruct 15–612; UniProt 282–879

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 7rsv

P(r) Distance Distribution P(r) Distribution

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

Entry ID entry_id7rsv
Deposition date deposition_date2021-08-11
Structure title titleStructure of the VPS34 kinase domain with compound 5
Keywords keywordsVPS34 inhibitor, endosomal trafficking, authophagy, ONCOPROTEIN, 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_guinier35.11
Radius of gyration Rg (electron density) rg_electron34.22
Forward intensity I(0) i0219227000.00
Molecular weight molecular_weight122040.0 kDa
Excluded volume excluded_volume154050 ų
Envelope volume envelope_volume195410 ų
Hydration-shell volume shell_volume46960 ų
Envelope diameter envelope_diameter111.4
Shell Rg shell_rg41.15
Envelope Rg envelope_rg33.81
Shape Rg shape_rg34.22
Total Rg total_rg34.73
Total atoms total_atoms8591
Residues n_residues1063
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 dmax101.2
Rg (real space) rg_real34.99
Rg uncertainty (real space) rg_real_error0.65
I(0) (real space) i0_real2.1920e+08
I(0) uncertainty (real space) i0_real_error3.4690e+06
Rg (reciprocal space) rg_reciprocal35.07
I(0) (reciprocal space) i0_reciprocal219200000.0000
Solution quality estimate total_estimate0.8441
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary42.7
Skewness Skewness skewness0.160
Kurtosis Kurtosis kurtosis-0.621
Angular range angular_range— – 0.2250 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha28220000.0000
Real-space data points n_real_points46
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.991; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (5)

8. Citations (1)

9. Files and Curves (10)