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9r9g

IRAK4 in complex with inhibitor

Method: X-RAY DIFFRACTION D_max: 107.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r9g
deposition_date	2025-05-20
last_revision	2025-10-01
title	IRAK4 in complex with inhibitor
keywords	inhibitor complex phosphorylation signal transduction, TRANSFERASE; TRANSFERASE
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	33.87 Å
rg_electron	32.95 Å
i0	273368000.00
molecular_weight	130840.0 kDa
excluded_volume	162930 Å³
envelope_volume	209550 Å³
shell_volume	51675 Å³
envelope_diameter	116.0 Å
shell_rg	40.84 Å
envelope_rg	32.80 Å
shape_rg	32.93 Å
total_rg	33.60 Å
total_atoms	9169
n_residues	1136
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	107.9 Å
rg_real	33.76 Å
rg_real_error	0.70 Å
i0_real	2.7340e+08
i0_real_error	4.1630e+06
rg_reciprocal	33.83 Å
i0_reciprocal	273400000.0000
total_estimate	0.8897
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	41.3 Å
skewness	0.263
kurtosis	-0.297
angular_range	— – 0.2350 Å⁻¹
current_alpha	0.0000
highest_alpha	54200000.0000
n_real_points	48
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.890; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.893

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Interleukin-1 receptor-associated kinase 4
formula_weight	34635.0 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	10098

GENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
formula_weight	450.5 kDa
src_method	syn
entity_count	4

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	929

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6. Citations (1)

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length_a	143.370 Å
length_b	141.440 Å
length_c	88.130 Å
angle_alpha	90.00 °
angle_beta	124.80 °
angle_gamma	90.00 °
z_pdb	16

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.880 Å
resolution_low	27.500 Å
r_factor	0.2039
r_work	0.2026
r_free	0.2277

fit	/app/data/saxs_computation/r9/9r9g/9r9g.fit
pddf	/app/data/pr_computation/r9/9r9g/9r9g.pr.out
profile	/app/data/saxs_computation/r9/9r9g/9r9g.dat

IRAK4 in complex with inhibitor

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