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9qsr

Protein Kinase CK2 and bivalent inhibitors

Method: X-RAY DIFFRACTION D_max: 116.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qsr
deposition_date	2025-04-07
last_revision	2025-07-30
title	Protein Kinase CK2 and bivalent inhibitors
keywords	Protein kinase inhibitor bivalent aD pocket, 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	32.36 Å
rg_electron	32.34 Å
i0	187680000.00
molecular_weight	73532.0 kDa
excluded_volume	71275 Å³
envelope_volume	122220 Å³
shell_volume	33427 Å³
envelope_diameter	122.7 Å
shell_rg	36.48 Å
envelope_rg	32.83 Å
shape_rg	32.33 Å
total_rg	32.60 Å
total_atoms	5577
n_residues	660
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	116.5 Å
rg_real	32.77 Å
rg_real_error	1.39 Å
i0_real	1.8770e+08
i0_real_error	3.6070e+06
rg_reciprocal	32.60 Å
i0_reciprocal	187700000.0000
total_estimate	0.7980
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	30.9 Å
skewness	0.616
kurtosis	-0.160
angular_range	— – 0.2450 Å⁻¹
current_alpha	0.0000
highest_alpha	26960000.0000
n_real_points	50
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.594; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.677; Smooth: 0.910

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Casein kinase II subunit alpha
formula_weight	42799.6 kDa
ec_number	2.7.11.1
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5592

MHHHHHHSSGVDLGTENLYFQSMSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	5-[7-[(3-chloranyl-4-phenyl-phenyl)methylamino]heptylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
formula_weight	553.1 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	6

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	15

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6. Citations (1)

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length_a	128.707 Å
length_b	128.707 Å
length_c	123.050 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

resolution	2.830 Å
resolution_low	88.940 Å
r_factor	0.2709
r_work	0.2680
r_free	0.3261

fit	/app/data/saxs_computation/qs/9qsr/9qsr.fit
pddf	/app/data/pr_computation/qs/9qsr/9qsr.pr.out
profile	/app/data/saxs_computation/qs/9qsr/9qsr.dat

Protein Kinase CK2 and bivalent inhibitors

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