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9pss

IRAK4 in Complex with Compound 3

Method: X-RAY DIFFRACTION D_max: 87.2 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9pss
deposition_date	2025-07-26
last_revision	2026-01-28
title	IRAK4 in Complex with Compound 3
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	26.90 Å
rg_electron	26.07 Å
i0	133707000.00
molecular_weight	59859.0 kDa
excluded_volume	57227 Å³
envelope_volume	97713 Å³
shell_volume	31128 Å³
envelope_diameter	87.7 Å
shell_rg	33.42 Å
envelope_rg	26.02 Å
shape_rg	26.02 Å
total_rg	26.72 Å
total_atoms	4501
n_residues	562
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	87.2 Å
rg_real	26.84 Å
rg_real_error	0.55 Å
i0_real	1.3370e+08
i0_real_error	1.9240e+06
rg_reciprocal	26.86 Å
i0_reciprocal	133700000.0000
total_estimate	0.6867
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	31.0 Å
skewness	0.277
kurtosis	-0.446
angular_range	— – 0.2950 Å⁻¹
current_alpha	0.0000
highest_alpha	20730000.0000
n_real_points	60
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.905; Stabil: 1.000; Sysdev: 0.089; Positv: 1.000; Valcen: 0.989; Smooth: 0.950

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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	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4705

GAMVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	(7P,8S)-7-{(5M)-5-[1-(oxan-4-yl)-1H-1,2,3-triazol-4-yl]-4-[(propan-2-yl)amino]pyridin-2-yl}pyrrolo[1,2-b]pyridazine-3-carbonitrile
formula_weight	428.5 kDa
src_method	syn
entity_count	2

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	204

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6. Citations (1)

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length_a	86.630 Å
length_b	109.420 Å
length_c	141.080 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	I 2 2 2
int_tables_number	23
crystal_system	orthorhombic

resolution	1.930 Å
resolution_low	48.930 Å
r_factor	0.2485
r_work	0.2470
r_free	0.2826

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

IRAK4 in Complex with Compound 3

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