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9qss

Protein Kinase CK2 and bivalent inhibitors

Method: X-RAY DIFFRACTION D_max: 125.0 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qss
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	32.52 Å
rg_electron	32.44 Å
i0	190785000.00
molecular_weight	74312.0 kDa
excluded_volume	72094 Å³
envelope_volume	125200 Å³
shell_volume	33954 Å³
envelope_diameter	131.0 Å
shell_rg	36.81 Å
envelope_rg	33.17 Å
shape_rg	32.40 Å
total_rg	32.78 Å
total_atoms	5637
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	125.0 Å
rg_real	32.95 Å
rg_real_error	1.58 Å
i0_real	1.9080e+08
i0_real_error	3.4890e+06
rg_reciprocal	32.77 Å
i0_reciprocal	190800000.0000
total_estimate	0.6820
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	30.6 Å
skewness	0.629
kurtosis	-0.111
angular_range	— – 0.2450 Å⁻¹
current_alpha	0.0000
highest_alpha	29540000.0000
n_real_points	50
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.454; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.500; Smooth: 0.000

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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	5658

MHHHHHHSSGVDLGTENLYFQSMSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	5-[8-[(3-chloranyl-4-phenyl-phenyl)methylamino]octylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
formula_weight	567.1 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	21

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6. Citations (1)

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length_a	127.517 Å
length_b	127.517 Å
length_c	125.900 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	2.880 Å
resolution_low	89.590 Å
r_factor	0.2030
r_work	0.2012
r_free	0.2356

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