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9q9t

Human ROCK2 in complex with a dihydropyrazolo-pyrimidine inhibitor

Method: X-RAY DIFFRACTION D_max: 188.9 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9q9t
deposition_date	2025-02-26
last_revision	2026-06-10
title	Human ROCK2 in complex with a dihydropyrazolo-pyrimidine inhibitor
keywords	Rho-associated protein kinase 2, kinase inhibitor, dihydropyrazolo-pyrimidine scaffold, 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	54.81 Å
rg_electron	55.66 Å
i0	878364000.00
molecular_weight	165210.0 kDa
excluded_volume	160990 Å³
envelope_volume	321890 Å³
shell_volume	54362 Å³
envelope_diameter	198.7 Å
shell_rg	49.04 Å
envelope_rg	54.93 Å
shape_rg	55.64 Å
total_rg	55.51 Å
total_atoms	12523
n_residues	1522
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	188.9 Å
rg_real	55.55 Å
rg_real_error	2.63 Å
i0_real	8.7840e+08
i0_real_error	1.6550e+07
rg_reciprocal	54.19 Å
i0_reciprocal	876600000.0000
total_estimate	0.7411
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	39.1 Å
skewness	0.598
kurtosis	-0.255
angular_range	— – 0.1450 Å⁻¹
current_alpha	0.0000
highest_alpha	14790000.0000
n_real_points	30
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.645; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.653; Smooth: 0.043

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Rho-associated protein kinase 2
formula_weight	45900.1 kDa
ec_number	2.7.11.1
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	12570

GAAGDGAGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGFYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDIDSSNFDDIEDDKGDVETFPIPKAFVGNQLPFIGFTYYR

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	;(7~{S})-7-(2,3-dihydro-1~{H}-inden-2-yl)-2-(hydroxymethyl)-~{N}-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide ;
formula_weight	451.5 kDa
src_method	syn
entity_count	4

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	23

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6. Citations (1)

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length_a	152.012 Å
length_b	133.552 Å
length_c	93.384 Å
angle_alpha	90.00 °
angle_beta	109.70 °
angle_gamma	90.00 °
z_pdb	16

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	2.960 Å
resolution_low	97.640 Å
r_factor	0.1979
r_work	0.1972
r_free	0.2379

fit	/app/data/saxs_computation/q9/9q9t/9q9t.fit
pddf	/app/data/pr_computation/q9/9q9t/9q9t.pr.out
profile	/app/data/saxs_computation/q9/9q9t/9q9t.dat

Human ROCK2 in complex with a dihydropyrazolo-pyrimidine inhibitor

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