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9vgr

;Crystal Structure of the NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor 4-((5-((5-chloro-4-(((3R,3aR,6R,6aR)-6-methoxyhexahydrofuro[3,2-b]furan-3-yl)oxy)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)phenyl)carbamoyl)-1-methyl-3H-pyrazol-1-ium-3-ide ;

Method: X-RAY DIFFRACTION D_max: 72.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9vgr
deposition_date	2025-06-14
last_revision	2026-04-22
title	;Crystal Structure of the NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor 4-((5-((5-chloro-4-(((3R,3aR,6R,6aR)-6-methoxyhexahydrofuro[3,2-b]furan-3-yl)oxy)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)phenyl)carbamoyl)-1-methyl-3H-pyrazol-1-ium-3-ide ;
keywords	kinase, CYTOSOLIC PROTEIN; CYTOSOLIC 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	21.50 Å
rg_electron	20.66 Å
i0	43713200.00
molecular_weight	34393.0 kDa
excluded_volume	33337 Å³
envelope_volume	54737 Å³
shell_volume	22244 Å³
envelope_diameter	73.4 Å
shell_rg	27.24 Å
envelope_rg	20.88 Å
shape_rg	20.64 Å
total_rg	21.33 Å
total_atoms	2609
n_residues	318
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	72.0 Å
rg_real	21.45 Å
rg_real_error	0.40 Å
i0_real	4.3710e+07
i0_real_error	5.6720e+05
rg_reciprocal	21.46 Å
i0_reciprocal	43710000.0000
total_estimate	0.8812
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.4 Å
skewness	0.332
kurtosis	-0.288
angular_range	— – 0.3700 Å⁻¹
current_alpha	0.0001
highest_alpha	9040000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.821; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.998

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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	37744.7 kDa
ec_number	2.7.11.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2916

MGSDEQPHIGNYRLLKTLGKGNFAKVKRARHILTGREVAIKIIDKTQLNPTSLQKLFREVRIMKILNHPNIIKLFEVIETEKTLYLIMEYASKGEVYDYLVEHGRMKEKEARSKFRQIVSAVQYCHQKRIVHRDLKAENLLLDADMNIKIADFGFSNEFTVGGKLDTFCGSPPYAAPELFQGKKYDGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVLRGKYRIPFYMSTDCENLLKRFLVLNPIKRGTLEQIMKDRWINAGHEEDELKPFVEPELDISDQKRIDIMVGMGYSQEEIQESLSKMKYDEITATYLLLGRKSSE

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	;N-[5-[[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-1-methyl-pyrazole-4-carboxamide ;
formula_weight	587.1 kDa
src_method	nat
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	307

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6. Citations (1)

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length_a	45.280 Å
length_b	115.563 Å
length_c	160.507 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	I 2 2 2
int_tables_number	23
crystal_system	orthorhombic

resolution	2.000 Å
resolution_low	48.551 Å
r_factor	0.1652
r_work	0.1629
r_free	0.1975

fit	/app/data/saxs_computation/vg/9vgr/9vgr.fit
pddf	/app/data/pr_computation/vg/9vgr/9vgr.pr.out
profile	/app/data/saxs_computation/vg/9vgr/9vgr.dat

;Crystal Structure of the NUAK1-MARK3 kinase domain chimera bound with small molecule inhibitor 4-((5-((5-chloro-4-(((3R,3aR,6R,6aR)-6-methoxyhexahydrofuro[3,2-b]furan-3-yl)oxy)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)phenyl)carbamoyl)-1-methyl-3H-pyrazol-1-ium-3-ide ;

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