3ls8

Crystal structure of human PIK3C3 in complex with 3-[4-(4-Morpholinyl)thieno[3,2-d]pyrimidin-2-yl]-phenol

Method: X-RAY DIFFRACTION Dmax: 111.9 Å Quality: EXCELLENT

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 268–879 Fragment:UNP Residues 268-879 AJZ 3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol × 1 CL CHLORIDE ION × 2 GOL GLYCEROL × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;pH 7.5;293 K;25% PEG3350, 0.2M ammonium acetate, 0.1M hepes pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K Resolution 2.25 Å R-free 0.251
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric(1) Consistent with protein copy count Chain B; UniProt 268–879 Fragment:UNP Residues 268-879 AJZ 3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol × 1 CL CHLORIDE ION × 2 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;pH 7.5;293 K;25% PEG3350, 0.2M ammonium acetate, 0.1M hepes pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K Resolution 2.25 Å R-free 0.251

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 3–614; UniProt 268–879 Author chain B; PDBConstruct 3–614; UniProt 268–879

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 3ls8

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 3ls8
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2. Structure Basics 2. Structure Basics

Entry ID entry_id3ls8
Deposition date deposition_date2010-02-12
Structure title titleCrystal structure of human PIK3C3 in complex with 3-[4-(4-Morpholinyl)thieno[3,2-d]pyrimidin-2-yl]-phenol
Keywords keywords;ALPHA/BETA PROTEIN, PIK3C3, Phosphatidylinositol 3-kinase catalytic subunit type 3, Compound 15e, STRUCTURAL GENOMICS, SGC STOCKHOLM, STRUCTURAL GENOMICS CONSORTIUM, SGC, ATP-BINDING, KINASE, NUCLEOTIDE-BINDING, PHOSPHOPROTEIN, TRANSFERASE, INHIBITOR, PHOSPHATIDYLINOSITOL ;; TRANSFERASE
Experimental Method methodX-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier35.53
Radius of gyration Rg (electron density) rg_electron34.66
Forward intensity I(0) i0226426000.00
Molecular weight molecular_weight123980.0 kDa
Excluded volume excluded_volume156490 ų
Envelope volume envelope_volume203440 ų
Hydration-shell volume shell_volume48268 ų
Envelope diameter envelope_diameter114.1
Shell Rg shell_rg41.63
Envelope Rg envelope_rg34.46
Shape Rg shape_rg34.67
Total Rg total_rg35.14
Total atoms total_atoms8714
Residues n_residues1069
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 dmax111.9
Rg (real space) rg_real35.42
Rg uncertainty (real space) rg_real_error0.68
I(0) (real space) i0_real2.2640e+08
I(0) uncertainty (real space) i0_real_error3.9760e+06
Rg (reciprocal space) rg_reciprocal35.49
I(0) (reciprocal space) i0_reciprocal226400000.0000
Solution quality estimate total_estimate0.9090
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary42.3
Skewness Skewness skewness0.197
Kurtosis Kurtosis kurtosis-0.582
Angular range angular_range— – 0.2250 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha34800000.0000
Real-space data points n_real_points46
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.953; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.956

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (5)

7. Fold Classification (SCOP + CATH) 6 domains

CATH v4.4 (6 domains)

Domain ID domain_id3ls8A01
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_id3ls8A02
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_id3ls8A03
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_id3ls8B01
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_id3ls8B02
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_id3ls8B03
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)