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9q0s

JCN037 in complex with wild-type EGFR

Method: X-RAY DIFFRACTION D_max: 66.7 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9q0s
deposition_date	2025-08-13
last_revision	2025-12-10
title	JCN037 in complex with wild-type EGFR
keywords	Cancer, Drug Discovery, 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	20.38 Å
rg_electron	19.60 Å
i0	33840200.00
molecular_weight	30366.0 kDa
excluded_volume	29561 Å³
envelope_volume	48846 Å³
shell_volume	20711 Å³
envelope_diameter	67.6 Å
shell_rg	26.14 Å
envelope_rg	19.94 Å
shape_rg	19.59 Å
total_rg	20.28 Å
total_atoms	2294
n_residues	283
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	66.7 Å
rg_real	20.32 Å
rg_real_error	0.38 Å
i0_real	3.3840e+07
i0_real_error	4.4560e+05
rg_reciprocal	20.33 Å
i0_reciprocal	33840000.0000
total_estimate	0.7049
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	23.8 Å
skewness	0.271
kurtosis	-0.408
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	10110000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.867; Stabil: 1.000; Sysdev: 0.193; Positv: 1.000; Valcen: 1.000; Smooth: 0.978

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Epidermal growth factor receptor
formula_weight	37304.1 kDa
ec_number	2.7.10.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2328

GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	N-(3-bromo-2-fluorophenyl)-7,8-dihydro[1,4]dioxino[2,3-g]quinazolin-4-amine
formula_weight	376.2 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	34

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6. Citations (1)

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length_a	145.544 Å
length_b	145.544 Å
length_c	145.544 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	24

space_group	I 2 3
int_tables_number	197
crystal_system	cubic

resolution	2.460 Å
resolution_low	72.770 Å
r_factor	0.1990
r_work	0.1967
r_free	0.2413

fit	/app/data/saxs_computation/q0/9q0s/9q0s.fit
pddf	/app/data/pr_computation/q0/9q0s/9q0s.pr.out
profile	/app/data/saxs_computation/q0/9q0s/9q0s.dat

JCN037 in complex with wild-type EGFR

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