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9qb5

AP2-associated protein kinase 1 (AAK1) bound to CKJB68

Method: X-RAY DIFFRACTION D_max: 96.7 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qb5
deposition_date	2025-02-28
title	AP2-associated protein kinase 1 (AAK1) bound to CKJB68
keywords	Kinase Inhibitor Macrocycle, 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	30.26 Å
rg_electron	29.37 Å
i0	78338800.00
molecular_weight	69388.0 kDa
excluded_volume	86661 Å³
envelope_volume	109210 Å³
shell_volume	31318 Å³
envelope_diameter	104.2 Å
shell_rg	36.05 Å
envelope_rg	29.16 Å
shape_rg	29.37 Å
total_rg	30.00 Å
total_atoms	4865
n_residues	623
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	96.7 Å
rg_real	30.28 Å
rg_real_error	0.69 Å
i0_real	7.8340e+07
i0_real_error	1.1990e+06
rg_reciprocal	30.28 Å
i0_reciprocal	78340000.0000
total_estimate	0.9001
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	31.6 Å
skewness	0.302
kurtosis	-0.570
angular_range	— – 0.2600 Å⁻¹
current_alpha	0.0000
highest_alpha	18140000.0000
n_real_points	53
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.940; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.959; Smooth: 0.917

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	AP2-associated protein kinase 1
formula_weight	35875.3 kDa
ec_number	2.7.11.1
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5014

MGLGSGYIGRVFGIGRQQVTVDEVLAEGGFAIVFLVRTSNGMKCALKRMFVNNEHDLQVCKREIQIMRDLSGHKNIVGYIDSSINNVSSGDVWEVLILMDFCRGGQVVNLMNQRLQTGFTENEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENILLHDRGHYVLCDFGSATNKFQNPQTEGVNAVEDEIKKYTTLSYRAPEMVNLYSGKIITTKADIWALGCLLYKLCYFTLPFGESQVAICDGNFTIPDNSRYSQDMHCLIRYMLEPDPDKRPDIYQVSYFSFKLLKKECPIPNVQNSPIPAKLPEPVKASEAAAK

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	;~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide ;
formula_weight	429.5 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	5

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	149

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6. Citations (1)

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length_a	74.386 Å
length_b	74.386 Å
length_c	260.510 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	P 41 21 2
int_tables_number	92
crystal_system	tetragonal

resolution	2.000 Å
resolution_low	44.990 Å
r_factor	0.1994
r_work	0.1979
r_free	0.2267

fit	/app/data/saxs_computation/qb/9qb5/9qb5.fit
pddf	/app/data/pr_computation/qb/9qb5/9qb5.pr.out
profile	/app/data/saxs_computation/qb/9qb5/9qb5.dat

AP2-associated protein kinase 1 (AAK1) bound to CKJB68

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