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9v5k

;Crystal Structure of Nur77 LBD in complex with N-(2'-(methyl(pentyl)amino)-[4,4'-bipyridin]-2-yl)cinnamamide ;

Method: X-RAY DIFFRACTION D_max: 90.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9v5k
deposition_date	2025-05-26
last_revision	2026-06-03
title	;Crystal Structure of Nur77 LBD in complex with N-(2'-(methyl(pentyl)amino)-[4,4'-bipyridin]-2-yl)cinnamamide ;
keywords	complex, TRANSCRIPTION; TRANSCRIPTION
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	27.35 Å
rg_electron	26.67 Å
i0	78675600.00
molecular_weight	47296.0 kDa
excluded_volume	46218 Å³
envelope_volume	80090 Å³
shell_volume	26008 Å³
envelope_diameter	93.8 Å
shell_rg	32.92 Å
envelope_rg	26.73 Å
shape_rg	26.63 Å
total_rg	27.27 Å
total_atoms	3599
n_residues	456
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	90.3 Å
rg_real	27.48 Å
rg_real_error	0.75 Å
i0_real	7.8680e+07
i0_real_error	1.1920e+06
rg_reciprocal	27.45 Å
i0_reciprocal	78670000.0000
total_estimate	0.8805
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.5 Å
skewness	0.425
kurtosis	-0.463
angular_range	— – 0.2900 Å⁻¹
current_alpha	0.0000
highest_alpha	11660000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.855; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.925; Smooth: 0.952

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Nuclear receptor subfamily 4immunitygroup A member 1
formula_weight	26504.8 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	B,A
atom_count	3723

PANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPHFGKEDAGDVQQFYDLLSGSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEGKLIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSALVLITDRHGLQEPRRVEELQNRIASCLKEHVAAVAGEPQPASCLSRLLGKLPELRTLCTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	(~{E})-~{N}-[4-[2-[methyl(pentyl)amino]pyridin-4-yl]pyridin-2-yl]-3-phenyl-prop-2-enamide
formula_weight	400.5 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	92

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6. Citations (1)

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length_a	74.713 Å
length_b	76.317 Å
length_c	128.671 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.370 Å
resolution_low	50.000 Å
r_factor	—
r_work	0.2270
r_free	0.2618

fit	/app/data/saxs_computation/v5/9v5k/9v5k.fit
pddf	/app/data/pr_computation/v5/9v5k/9v5k.pr.out
profile	/app/data/saxs_computation/v5/9v5k/9v5k.dat

;Crystal Structure of Nur77 LBD in complex with N-(2'-(methyl(pentyl)amino)-[4,4'-bipyridin]-2-yl)cinnamamide ;

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