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9u91

Complex of compound 31r and EGFR Del19/T790M/C797S/V948R

Method: X-RAY DIFFRACTION D_max: 66.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9u91
deposition_date	2025-03-26
last_revision	2026-04-01
title	Complex of compound 31r and EGFR Del19/T790M/C797S/V948R
keywords	EGFR, complex, inhibitor, 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	19.66 Å
rg_electron	18.90 Å
i0	30021500.00
molecular_weight	28577.0 kDa
excluded_volume	27879 Å³
envelope_volume	45033 Å³
shell_volume	19904 Å³
envelope_diameter	69.8 Å
shell_rg	25.35 Å
envelope_rg	19.20 Å
shape_rg	18.89 Å
total_rg	19.60 Å
total_atoms	2166
n_residues	269
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	66.4 Å
rg_real	19.60 Å
rg_real_error	0.45 Å
i0_real	3.0020e+07
i0_real_error	3.9840e+05
rg_reciprocal	19.61 Å
i0_reciprocal	30020000.0000
total_estimate	0.7961
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	23.4 Å
skewness	0.313
kurtosis	-0.283
angular_range	— – 0.4050 Å⁻¹
current_alpha	0.0000
highest_alpha	9235000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.787; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.983; Smooth: 0.000

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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	39412.7 kDa
ec_number	2.7.10.1
mutation	T790M/C797S/V948R
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2196

GRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera aff. frugiperda 1 BOLD-2017

Entity 2 non-polymer

description	;N-[6-[[2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methyl-methanesulfonamide ;
formula_weight	699.9 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	30

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6. Citations (1)

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length_a	75.806 Å
length_b	75.806 Å
length_c	223.681 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 61 2 2
int_tables_number	178
crystal_system	hexagonal

resolution	3.200 Å
resolution_low	42.570 Å
r_factor	0.2311
r_work	0.2263
r_free	0.2743

fit	/app/data/saxs_computation/u9/9u91/9u91.fit
pddf	/app/data/pr_computation/u9/9u91/9u91.pr.out
profile	/app/data/saxs_computation/u9/9u91/9u91.dat

Complex of compound 31r and EGFR Del19/T790M/C797S/V948R

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