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9qvz

Adhiron-mediated Identification of a Novel and Selective Allosteric Pocket in Aurora Kinase A

Method: X-RAY DIFFRACTION D_max: 80.7 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qvz
deposition_date	2025-04-13
last_revision	2026-04-22
title	Adhiron-mediated Identification of a Novel and Selective Allosteric Pocket in Aurora Kinase A
keywords	Kinase, Inhibitor, Affimer, Adhiron, 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	23.21 Å
rg_electron	22.26 Å
i0	22956100.00
molecular_weight	36672.0 kDa
excluded_volume	45889 Å³
envelope_volume	57627 Å³
shell_volume	22208 Å³
envelope_diameter	84.2 Å
shell_rg	28.56 Å
envelope_rg	22.52 Å
shape_rg	22.27 Å
total_rg	23.06 Å
total_atoms	2597
n_residues	337
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	80.7 Å
rg_real	23.22 Å
rg_real_error	0.60 Å
i0_real	2.2960e+07
i0_real_error	3.2720e+05
rg_reciprocal	23.22 Å
i0_reciprocal	22960000.0000
total_estimate	0.6601
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	26.1 Å
skewness	0.352
kurtosis	-0.325
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	6316000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.783; Stabil: 1.000; Sysdev: 0.115; Positv: 1.000; Valcen: 0.948; Smooth: 0.935

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Aurora kinase A
formula_weight	32884.7 kDa
ec_number	2.7.11.1
mutation	C290A, C393A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2603

GAMESKKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPSNAQNKESASKQS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 polymer

description	Adhiron (JR-Adh1)
formula_weight	11769.4 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B

MASNSLEIEELARFAVDEHNKKENALLEFVRVVKAKEQSFFWRDQFLTMYYLTLEAKDGGKKKLYEAKVWVKAAENFKELQEFKPVGDAAAAHHHHHHHH

Source

organism	synthetic construct
ncbi_taxonomy_id	32630
host_organism	Escherichia coli

Entity 3 non-polymer

description	ADENOSINE-5'-DIPHOSPHATE
formula_weight	427.2 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	DI(HYDROXYETHYL)ETHER
formula_weight	106.1 kDa
src_method	syn
entity_count	6

Entity 5 non-polymer

description	LITHIUM ION
formula_weight	6.9 kDa
src_method	syn
entity_count	1

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6. Citations (1)

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length_a	86.560 Å
length_b	86.560 Å
length_c	107.990 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 32 2 1
int_tables_number	154
crystal_system	—

resolution	2.390 Å
resolution_low	36.000 Å
r_factor	0.2944
r_work	0.2922
r_free	0.3359

fit	/app/data/saxs_computation/qv/9qvz/9qvz.fit
pddf	/app/data/pr_computation/qv/9qvz/9qvz.pr.out
profile	/app/data/saxs_computation/qv/9qvz/9qvz.dat

Adhiron-mediated Identification of a Novel and Selective Allosteric Pocket in Aurora Kinase A

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

5. Entities & Polymer Info (5)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Source

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 non-polymer

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)