5enn

The crystal structure of Human VPS34 in complex with a selective and potent inhibitor

Method: X-RAY DIFFRACTION Dmax: 107.7 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 293–887 Fragment:UNP residues 293-887 5QS 1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;pH 7.5;291.15 K;200nL:200nL well to protein 0.2M Sodium Acetate 0.1M HEPES 7.5 20% PEG 3000 Resolution 2.70 Å R-free 0.201
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric(1) Consistent with protein copy count Chain B; UniProt 293–887 Fragment:UNP residues 293-887 5QS 1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol × 1 NA SODIUM ION × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;pH 7.5;291.15 K;200nL:200nL well to protein 0.2M Sodium Acetate 0.1M HEPES 7.5 20% PEG 3000 Resolution 2.70 Å R-free 0.201

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 31–625; UniProt 293–887 Author chain B; PDBConstruct 31–625; UniProt 293–887

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 5enn

P(r) Distance Distribution P(r) Distribution

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

Entry ID entry_id5enn
Deposition date deposition_date2015-11-09
Structure title titleThe crystal structure of Human VPS34 in complex with a selective and potent inhibitor
Keywords keywordsVPS34, 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_guinier33.75
Radius of gyration Rg (electron density) rg_electron32.58
Forward intensity I(0) i0218180000.00
Molecular weight molecular_weight121000.0 kDa
Excluded volume excluded_volume152630 ų
Envelope volume envelope_volume194770 ų
Hydration-shell volume shell_volume48052 ų
Envelope diameter envelope_diameter115.3
Shell Rg shell_rg40.97
Envelope Rg envelope_rg32.39
Shape Rg shape_rg32.61
Total Rg total_rg33.15
Total atoms total_atoms8519
Residues n_residues1057
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 dmax107.7
Rg (real space) rg_real33.59
Rg uncertainty (real space) rg_real_error0.84
I(0) (real space) i0_real2.1820e+08
I(0) uncertainty (real space) i0_real_error3.6510e+06
Rg (reciprocal space) rg_reciprocal33.69
I(0) (reciprocal space) i0_reciprocal218200000.0000
Solution quality estimate total_estimate0.8954
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary45.8
Skewness Skewness skewness0.143
Kurtosis Kurtosis kurtosis-0.383
Angular range angular_range— – 0.2350 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha38360000.0000
Real-space data points n_real_points48
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.883; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.989

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (6)

7. Fold Classification (SCOP + CATH) 6 domains

CATH v4.4 (6 domains)

Domain ID domain_id5ennA01
Class class1 — Mainly Alpha
Architecture architecture25 — Alpha Horseshoe
Topology topology40 — Serine Threonine Protein Phosphatase 5, Tetratricopeptide repeat
Homologous superfamily homologous superfamily70 — Phosphatidylinositol 3-kinase, accessory domain (PIK)
Domain ID domain_id5ennA02
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology1010 — Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, domain 4
Homologous superfamily homologous superfamily10 — Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, domain 4
Domain ID domain_id5ennA03
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1070 — Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, Domain 5
Homologous superfamily homologous superfamily11 — Phosphatidylinositol 3-/4-kinase, catalytic domain
Domain ID domain_id5ennB01
Class class1 — Mainly Alpha
Architecture architecture25 — Alpha Horseshoe
Topology topology40 — Serine Threonine Protein Phosphatase 5, Tetratricopeptide repeat
Homologous superfamily homologous superfamily70 — Phosphatidylinositol 3-kinase, accessory domain (PIK)
Domain ID domain_id5ennB02
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology1010 — Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, domain 4
Homologous superfamily homologous superfamily10 — Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, domain 4
Domain ID domain_id5ennB03
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1070 — Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, Domain 5
Homologous superfamily homologous superfamily11 — Phosphatidylinositol 3-/4-kinase, catalytic domain

8. Citations (1)

9. Files and Curves (10)