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9ysq

Structure of a human NUAK1-MARK3 kinase domain chimera in complex with inhibitor

Method: X-RAY DIFFRACTION D_max: 88.4 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9ysq
deposition_date	2025-10-19
last_revision	2026-04-08
title	Structure of a human NUAK1-MARK3 kinase domain chimera in complex with inhibitor
keywords	Hippo Pathway, SIGNALING PROTEIN; SIGNALING PROTEIN
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	29.22 Å
rg_electron	28.42 Å
i0	151583000.00
molecular_weight	65510.0 kDa
excluded_volume	63590 Å³
envelope_volume	113880 Å³
shell_volume	33301 Å³
envelope_diameter	92.4 Å
shell_rg	35.80 Å
envelope_rg	27.99 Å
shape_rg	28.39 Å
total_rg	29.02 Å
total_atoms	4969
n_residues	616
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	88.4 Å
rg_real	29.13 Å
rg_real_error	0.75 Å
i0_real	1.5160e+08
i0_real_error	2.5830e+06
rg_reciprocal	29.17 Å
i0_reciprocal	151600000.0000
total_estimate	0.9109
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	3
r_peak_primary	40.9 Å
skewness	0.171
kurtosis	-0.577
angular_range	— – 0.2700 Å⁻¹
current_alpha	0.0000
highest_alpha	18730000.0000
n_real_points	55
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.972; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.929

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	MAP/microtubule affinity-regulating kinase 3
formula_weight	37872.8 kDa
ec_number	2.7.11.1
mutation	I62L, L72R, V116I, G137K, F141Y, A146E
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5024

GAMGSDEQPHIGNYRLLKTLGKGNFAKVKRARHILTGREVAIKIIDKTQLNPTSLQKLFREVRIMKILNHPNIIKLFEVIETEKTLYLIMEYASKGEVYDYLVEHGRMKEKEARSKFRQIVSAVQYCHQKRIVHRDLKAENLLLDADMNIKIADFGFSNEFTVGGKLDTFCGSPPYAAPELFQGKKYDGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVLRGKYRIPFYMSTDCENLLKRFLVLNPIKRGTLEQIMKDRWINAGHEEDELKPFVEPELDISDQKRIDIMVGMGYSQEEIQESLSKMKYDEITATYLLLGRKSSE

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	3-({5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl}amino)thiophene-2-carboxamide
formula_weight	510.0 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	55

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6. Citations (1)

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length_a	51.481 Å
length_b	94.841 Å
length_c	68.926 Å
angle_alpha	90.00 °
angle_beta	92.44 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	2.400 Å
resolution_low	23.050 Å
r_factor	0.1981
r_work	0.1954
r_free	0.2479

fit	/app/data/saxs_computation/ys/9ysq/9ysq.fit
pddf	/app/data/pr_computation/ys/9ysq/9ysq.pr.out
profile	/app/data/saxs_computation/ys/9ysq/9ysq.dat

Structure of a human NUAK1-MARK3 kinase domain chimera 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