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9vv1

Crystal structure of EGFR kinase (C797S) in complex with LN-B72

Method: X-RAY DIFFRACTION D_max: 68.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9vv1
deposition_date	2025-07-14
last_revision	2026-05-27
title	Crystal structure of EGFR kinase (C797S) in complex with LN-B72
keywords	Inhibitor, SIGNALING PROTEIN; SIGNALING PROTEIN
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	21.09 Å
rg_electron	20.21 Å
i0	42690800.00
molecular_weight	34203.0 kDa
excluded_volume	33272 Å³
envelope_volume	55806 Å³
shell_volume	22690 Å³
envelope_diameter	69.8 Å
shell_rg	27.12 Å
envelope_rg	20.48 Å
shape_rg	20.19 Å
total_rg	20.92 Å
total_atoms	2589
n_residues	317
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	68.0 Å
rg_real	20.99 Å
rg_real_error	0.35 Å
i0_real	4.2690e+07
i0_real_error	4.8550e+05
rg_reciprocal	21.01 Å
i0_reciprocal	42690000.0000
total_estimate	0.8966
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.0 Å
skewness	0.209
kurtosis	-0.478
angular_range	— – 0.3750 Å⁻¹
current_alpha	0.0000
highest_alpha	13960000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.885; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.997

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Epidermal growth factor receptor
formula_weight	37557.4 kDa
ec_number	2.7.10.1
mutation	C797S
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2603

QGPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	;(4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]methanone ;
formula_weight	557.7 kDa
src_method	nat
entity_count	1

Entity 3 non-polymer

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

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	14

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6. Citations (1)

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length_a	143.643 Å
length_b	143.643 Å
length_c	143.643 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	—

resolution	2.950 Å
resolution_low	45.470 Å
r_factor	0.2276
r_work	0.2252
r_free	0.2811

fit	/app/data/saxs_computation/vv/9vv1/9vv1.fit
pddf	/app/data/pr_computation/vv/9vv1/9vv1.pr.out
profile	/app/data/saxs_computation/vv/9vv1/9vv1.dat

Crystal structure of EGFR kinase (C797S) in complex with LN-B72

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