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9psu

IRAK4 in Complex with Compound 12

Method: X-RAY DIFFRACTION D_max: 110.3 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9psu
deposition_date	2025-07-26
last_revision	2026-01-28
title	IRAK4 in Complex with Compound 12
keywords	Kinase, Phosphorylated, Signaling Protein, Inhibitor Complex, Immune System, TRANSFERASE, TRANSFERASE-TRANSFERASE INHIBITOR complex; TRANSFERASE/TRANSFERASE INHIBITOR
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	35.56 Å
rg_electron	35.01 Å
i0	511852000.00
molecular_weight	120470.0 kDa
excluded_volume	115500 Å³
envelope_volume	212680 Å³
shell_volume	49607 Å³
envelope_diameter	110.5 Å
shell_rg	42.59 Å
envelope_rg	34.25 Å
shape_rg	35.00 Å
total_rg	35.40 Å
total_atoms	9069
n_residues	1123
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	110.3 Å
rg_real	35.37 Å
rg_real_error	0.74 Å
i0_real	5.1190e+08
i0_real_error	7.8250e+06
rg_reciprocal	35.49 Å
i0_reciprocal	511900000.0000
total_estimate	0.9050
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	50.1 Å
skewness	0.070
kurtosis	-0.637
angular_range	— – 0.2200 Å⁻¹
current_alpha	0.0000
highest_alpha	51630000.0000
n_real_points	45
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.944; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.932

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Interleukin-1 receptor-associated kinase 4
formula_weight	34135.5 kDa
ec_number	2.7.11.1
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	9257

GAMVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	;N-[(1R,5S,8R)-3-(5-{(6P)-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide ;
formula_weight	527.6 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	188

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6. Citations (1)

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length_a	136.613 Å
length_b	141.246 Å
length_c	87.350 Å
angle_alpha	90.00 °
angle_beta	126.72 °
angle_gamma	90.00 °
z_pdb	16

space_group	C 1 2 1
int_tables_number	5
crystal_system	monoclinic

resolution	2.430 Å
resolution_low	49.720 Å
r_factor	0.2478
r_work	0.2454
r_free	0.2950

fit	/app/data/saxs_computation/ps/9psu/9psu.fit
pddf	/app/data/pr_computation/ps/9psu/9psu.pr.out
profile	/app/data/saxs_computation/ps/9psu/9psu.dat

IRAK4 in Complex with Compound 12

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction