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9qt6

Crystal structure of HPK1 T165E/S171E in complex with pyrazine carboxamide inhibitor

Method: X-RAY DIFFRACTION D_max: 63.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qt6
deposition_date	2025-04-08
title	Crystal structure of HPK1 T165E/S171E in complex with pyrazine carboxamide inhibitor
keywords	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	20.02 Å
rg_electron	19.26 Å
i0	33229400.00
molecular_weight	29941.0 kDa
excluded_volume	29090 Å³
envelope_volume	47636 Å³
shell_volume	20513 Å³
envelope_diameter	64.4 Å
shell_rg	25.76 Å
envelope_rg	19.59 Å
shape_rg	19.27 Å
total_rg	19.94 Å
total_atoms	2274
n_residues	285
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	63.6 Å
rg_real	19.96 Å
rg_real_error	0.27 Å
i0_real	3.3230e+07
i0_real_error	3.6510e+05
rg_reciprocal	19.97 Å
i0_reciprocal	33230000.0000
total_estimate	0.8982
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.6 Å
skewness	0.275
kurtosis	-0.366
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	7620000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.892; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.999

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Mitogen-activated protein kinase kinase kinase kinase 1
formula_weight	32948.2 kDa
ec_number	2.7.11.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2406

GSDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKN

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	3-[(1,3-dimethylpyrazol-4-yl)amino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
formula_weight	392.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	121

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6. Citations (2)

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length_a	76.190 Å
length_b	68.100 Å
length_c	58.430 Å
angle_alpha	90.00 °
angle_beta	96.33 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.760 Å
resolution_low	50.640 Å
r_factor	0.1980
r_work	0.1960
r_free	0.2260

fit	/app/data/saxs_computation/qt/9qt6/9qt6.fit
pddf	/app/data/pr_computation/qt/9qt6/9qt6.pr.out
profile	/app/data/saxs_computation/qt/9qt6/9qt6.dat

Crystal structure of HPK1 T165E/S171E in complex with pyrazine carboxamide 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