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9qek

Structure of Human ROS1 Kinase Domain Harboring the G2032R Solvent-front Mutation in Complex with Zidesamtinib (NVL-520)

Method: X-RAY DIFFRACTION D_max: 69.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qek
deposition_date	2025-03-10
title	Structure of Human ROS1 Kinase Domain Harboring the G2032R Solvent-front Mutation in Complex with Zidesamtinib (NVL-520)
keywords	ROS1, G2032R, Solvent-Front Mutation, Zidesamtinib, NVL-520, 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	20.67 Å
rg_electron	19.87 Å
i0	32438700.00
molecular_weight	29684.0 kDa
excluded_volume	28928 Å³
envelope_volume	48302 Å³
shell_volume	20415 Å³
envelope_diameter	70.1 Å
shell_rg	26.17 Å
envelope_rg	20.22 Å
shape_rg	19.86 Å
total_rg	20.55 Å
total_atoms	2252
n_residues	275
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	69.3 Å
rg_real	20.61 Å
rg_real_error	0.45 Å
i0_real	3.2440e+07
i0_real_error	4.2510e+05
rg_reciprocal	20.62 Å
i0_reciprocal	32440000.0000
total_estimate	0.8840
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.1 Å
skewness	0.262
kurtosis	-0.406
angular_range	— – 0.3850 Å⁻¹
current_alpha	0.0000
highest_alpha	6673000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.840; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.974

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Proto-oncogene tyrosine-protein kinase ROS
formula_weight	34540.8 kDa
ec_number	2.7.10.1
mutation	G2032R
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2294

GSIENLPAFPREKLTLRLLLGSGAFGEVYEGTAVDILGVGSGEIKVAVKTLKKGSTDQEKIEFLKEAHLMSKFNHPNILKQLGVCLLNEPQYIILELMEGRDLLTYLRKARMATFYGPLLTLVDLVDLCVDISKGCVYLERMHFIHRDLAARNCLVSVKDYTSPRIVKIGDFGLARDIYKNDYYRKRGEGLLPVRWMAPESLMDGIFTTQSDVWSFGILIWEILTLGHQPYPAHSNLDVLNYVQTGGRLEPPRNCPDDLWNLMTQCWAQEPDQRPTFHRIQDQLQLFRNFFLNSIYKSRDE

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

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

Entity 3 non-polymer

description	Zidesamtinib
formula_weight	419.5 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	42

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6. Citations (1)

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length_a	106.020 Å
length_b	106.020 Å
length_c	50.510 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 64
int_tables_number	172
crystal_system	—

resolution	2.205 Å
resolution_low	34.703 Å
r_factor	—
r_work	0.2011
r_free	0.2722

fit	/app/data/saxs_computation/qe/9qek/9qek.fit
pddf	/app/data/pr_computation/qe/9qek/9qek.pr.out
profile	/app/data/saxs_computation/qe/9qek/9qek.dat

Structure of Human ROS1 Kinase Domain Harboring the G2032R Solvent-front Mutation in Complex with Zidesamtinib (NVL-520)

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