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9s71

Crystal structure of RXR alpha LBD bound to a partial agonist 35 and a coactivator fragment SRC1

Method: X-RAY DIFFRACTION D_max: 57.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9s71
deposition_date	2025-08-01
title	Crystal structure of RXR alpha LBD bound to a partial agonist 35 and a coactivator fragment SRC1
keywords	Partial Agonist, Nuclear Receptor, RXRa, Drug, Transcription Factor, Ligand Binding Domain, 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	18.17 Å
rg_electron	17.23 Å
i0	20559700.00
molecular_weight	23278.0 kDa
excluded_volume	22630 Å³
envelope_volume	35942 Å³
shell_volume	17416 Å³
envelope_diameter	57.1 Å
shell_rg	23.43 Å
envelope_rg	17.45 Å
shape_rg	17.22 Å
total_rg	17.99 Å
total_atoms	1766
n_residues	220
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	57.4 Å
rg_real	18.06 Å
rg_real_error	0.31 Å
i0_real	2.0560e+07
i0_real_error	2.4320e+05
rg_reciprocal	18.07 Å
i0_reciprocal	20560000.0000
total_estimate	0.8988
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	22.5 Å
skewness	0.182
kurtosis	-0.460
angular_range	— – 0.4400 Å⁻¹
current_alpha	0.0000
highest_alpha	4961000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.898; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.991

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Retinoic acid receptor RXR-alpha
formula_weight	26353.6 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1817

SDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli BL21(DE3)

Entity 2 polymer

description	Nuclear receptor coactivator 1
formula_weight	2431.8 kDa
ec_number	2.3.1.48
src_method	syn
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B

HSSLTERHKILHRLLQEGSPS

Entity 3 non-polymer

description	3-[[4-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]propanoic acid
formula_weight	394.4 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	51

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6. Citations (1)

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length_a	78.100 Å
length_b	78.100 Å
length_c	81.889 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 32 2 1
int_tables_number	154
crystal_system	trigonal

resolution	2.000 Å
resolution_low	35.250 Å
r_factor	0.1963
r_work	0.1949
r_free	0.2216

fit	/app/data/saxs_computation/s7/9s71/9s71.fit
pddf	/app/data/pr_computation/s7/9s71/9s71.pr.out
profile	/app/data/saxs_computation/s7/9s71/9s71.dat

Crystal structure of RXR alpha LBD bound to a partial agonist 35 and a coactivator fragment SRC1

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

Entity 3 non-polymer

Entity 4 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)