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9pst

IRAK4 in Complex with Compound 5

Method: X-RAY DIFFRACTION D_max: 109.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9pst
deposition_date	2025-07-26
last_revision	2026-01-28
title	IRAK4 in Complex with Compound 5
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	33.62 Å
rg_electron	32.93 Å
i0	519820000.00
molecular_weight	120910.0 kDa
excluded_volume	115900 Å³
envelope_volume	204770 Å³
shell_volume	50829 Å³
envelope_diameter	115.5 Å
shell_rg	40.49 Å
envelope_rg	32.72 Å
shape_rg	32.89 Å
total_rg	33.40 Å
total_atoms	9097
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	109.0 Å
rg_real	33.54 Å
rg_real_error	0.62 Å
i0_real	5.1980e+08
i0_real_error	6.6600e+06
rg_reciprocal	33.59 Å
i0_reciprocal	519800000.0000
total_estimate	0.8869
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	41.7 Å
skewness	0.299
kurtosis	-0.237
angular_range	— – 0.2350 Å⁻¹
current_alpha	0.0000
highest_alpha	54870000.0000
n_real_points	48
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.871; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.913

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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	34215.5 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	9616

GAMVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	;N-[(1R,4r)-4-(5-{(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)cyclohexyl]acetamide ;
formula_weight	500.6 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	519

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6. Citations (1)

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length_a	87.225 Å
length_b	140.962 Å
length_c	110.117 Å
angle_alpha	90.00 °
angle_beta	93.22 °
angle_gamma	90.00 °
z_pdb	16

space_group	I 1 2 1
int_tables_number	5
crystal_system	monoclinic

resolution	2.120 Å
resolution_low	30.970 Å
r_factor	0.2132
r_work	0.2103
r_free	0.2692

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

IRAK4 in Complex with Compound 5

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