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10hy

;Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 1 ((11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine) ;

Method: X-RAY DIFFRACTION D_max: 67.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	10hy
deposition_date	2026-01-21
title	;Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 1 ((11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine) ;
keywords	;LRRK2, Parkinson's, kinase, TRANSFERASE-INHIBITOR complex ;; TRANSFERASE/INHIBITOR
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	20.04 Å
rg_electron	19.25 Å
i0	28981000.00
molecular_weight	27901.0 kDa
excluded_volume	27111 Å³
envelope_volume	44008 Å³
shell_volume	19370 Å³
envelope_diameter	67.2 Å
shell_rg	25.34 Å
envelope_rg	19.50 Å
shape_rg	19.24 Å
total_rg	19.92 Å
total_atoms	2116
n_residues	261
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	67.3 Å
rg_real	20.00 Å
rg_real_error	0.43 Å
i0_real	2.8980e+07
i0_real_error	3.6400e+05
rg_reciprocal	20.01 Å
i0_reciprocal	28980000.0000
total_estimate	0.8057
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.0 Å
skewness	0.310
kurtosis	-0.340
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	6788000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.825; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Serine/threonine-protein kinase Chk1
formula_weight	34094.2 kDa
ec_number	2.7.11.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2242

MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	(11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine
formula_weight	378.9 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	126

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6. Citations (1)

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length_a	44.990 Å
length_b	65.450 Å
length_c	54.320 Å
angle_alpha	90.00 °
angle_beta	102.30 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.030 Å
resolution_low	43.960 Å
r_factor	0.1870
r_work	0.1850
r_free	0.2180

fit	/app/data/saxs_computation/0h/10hy/10hy.fit
pddf	/app/data/pr_computation/0h/10hy/10hy.pr.out
profile	/app/data/saxs_computation/0h/10hy/10hy.dat

;Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 1 ((11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine) ;

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