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10ia

;Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 12 ((10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine) ;

Method: X-RAY DIFFRACTION D_max: 67.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	10ia
deposition_date	2026-01-21
title	;Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 12 ((10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-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	20.16 Å
rg_electron	19.33 Å
i0	30154600.00
molecular_weight	28459.0 kDa
excluded_volume	27643 Å³
envelope_volume	45002 Å³
shell_volume	19642 Å³
envelope_diameter	66.8 Å
shell_rg	25.46 Å
envelope_rg	19.63 Å
shape_rg	19.32 Å
total_rg	20.00 Å
total_atoms	2159
n_residues	262
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	67.0 Å
rg_real	20.11 Å
rg_real_error	0.51 Å
i0_real	3.0150e+07
i0_real_error	3.9560e+05
rg_reciprocal	20.12 Å
i0_reciprocal	30150000.0000
total_estimate	0.8841
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.9 Å
skewness	0.295
kurtosis	-0.372
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	6824000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.836; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.990

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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	2336

MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	;(10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine ;
formula_weight	396.4 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	177

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6. Citations (1)

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length_a	44.870 Å
length_b	65.195 Å
length_c	54.127 Å
angle_alpha	90.00 °
angle_beta	102.54 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.739 Å
resolution_low	27.740 Å
r_factor	0.2010
r_work	0.1996
r_free	0.2277

fit	/app/data/saxs_computation/0i/10ia/10ia.fit
pddf	/app/data/pr_computation/0i/10ia/10ia.pr.out
profile	/app/data/saxs_computation/0i/10ia/10ia.dat

;Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 12 ((10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-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