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9qs2

Crystal structure of Zika Virus NS2B-NS3 protease in complex with Z100582766

Method: X-RAY DIFFRACTION D_max: 55.1 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qs2
deposition_date	2025-04-04
last_revision	2026-04-15
title	Crystal structure of Zika Virus NS2B-NS3 protease in complex with Z100582766
keywords	serine protease, viral protein, bound fragment; VIRAL 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	17.10 Å
rg_electron	15.86 Å
i0	8075510.00
molecular_weight	20726.0 kDa
excluded_volume	25917 Å³
envelope_volume	29650 Å³
shell_volume	15542 Å³
envelope_diameter	56.5 Å
shell_rg	21.96 Å
envelope_rg	16.26 Å
shape_rg	15.89 Å
total_rg	16.85 Å
total_atoms	2900
n_residues	191
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	55.1 Å
rg_real	16.99 Å
rg_real_error	0.37 Å
i0_real	8.0760e+06
i0_real_error	1.0010e+05
rg_reciprocal	17.01 Å
i0_reciprocal	8076000.0000
total_estimate	0.6341
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	21.7 Å
skewness	0.163
kurtosis	-0.376
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	2300000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.827; Stabil: 0.997; Sysdev: 0.257; Positv: 1.000; Valcen: 0.996; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Serine protease subunit NS2B
formula_weight	5865.4 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2994

MTGKSVDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVEEDGPPMRE

Source

organism	Zika virus
ncbi_taxonomy_id	64320
host_organism	Escherichia coli

Entity 2 polymer

description	Genome polyprotein
formula_weight	18877.4 kDa
mutation	R107K, C143S
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B

GALWDVPAPKEVKKGETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKSGRVIGLYGNGVVIKNGSYVSAITQGKREEETPVE

Source

organism	Zika virus
ncbi_taxonomy_id	64320
host_organism	Escherichia coli

Entity 3 non-polymer

description	1-methyl-~{N}-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
formula_weight	216.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	88

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6. Citations (1)

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length_a	42.810 Å
length_b	42.810 Å
length_c	217.090 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43 2 2
int_tables_number	95
crystal_system	—

resolution	1.650 Å
resolution_low	39.820 Å
r_factor	0.1935
r_work	0.1918
r_free	0.2246

fit	/app/data/saxs_computation/qs/9qs2/9qs2.fit
pddf	/app/data/pr_computation/qs/9qs2/9qs2.pr.out
profile	/app/data/saxs_computation/qs/9qs2/9qs2.dat

Crystal structure of Zika Virus NS2B-NS3 protease in complex with Z100582766

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

5. Entities & Polymer Info (4)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Source

Entity 3 non-polymer

Entity 4 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)