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9uj1

Crystal Structure of AKR1C3 in Complex with an Osthole-Derived Inhibitor

Method: X-RAY DIFFRACTION D_max: 91.3 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9uj1
deposition_date	2025-04-16
last_revision	2026-04-22
title	Crystal Structure of AKR1C3 in Complex with an Osthole-Derived Inhibitor
keywords	AKR1C3, 17 beta-HSD5, Osthole, Inhibitor, Complex, OXIDOREDUCTASE; OXIDOREDUCTASE
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	28.30 Å
rg_electron	27.77 Å
i0	161982000.00
molecular_weight	67290.0 kDa
excluded_volume	64907 Å³
envelope_volume	105480 Å³
shell_volume	31714 Å³
envelope_diameter	95.3 Å
shell_rg	34.83 Å
envelope_rg	27.67 Å
shape_rg	27.76 Å
total_rg	28.26 Å
total_atoms	5092
n_residues	625
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	91.3 Å
rg_real	28.33 Å
rg_real_error	0.51 Å
i0_real	1.6200e+08
i0_real_error	2.2650e+06
rg_reciprocal	28.33 Å
i0_reciprocal	162000000.0000
total_estimate	0.6886
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	29.4 Å
skewness	0.331
kurtosis	-0.564
angular_range	— – 0.2800 Å⁻¹
current_alpha	0.0001
highest_alpha	33010000.0000
n_real_points	57
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.898; Stabil: 1.000; Sysdev: 0.109; Positv: 1.000; Valcen: 0.962; Smooth: 0.965

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Aldo-keto reductase family 1 member C3
formula_weight	36906.2 kDa
ec_number	1.1.1.-,1.1.1.210,1.1.1.53,1.1.1.62,1.1.1.357,1.1.1.188,1.1.1.239,1.1.1.64
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5232

MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY

Source

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

Entity 2 non-polymer

description	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	743.4 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	(~{E})-4-(7-methoxy-2-oxidanylidene-chromen-8-yl)-2-methyl-~{N},~{N}-dipropyl-but-2-enamide
formula_weight	357.4 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	140

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6. Citations (1)

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length_a	48.678 Å
length_b	87.665 Å
length_c	75.546 Å
angle_alpha	90.00 °
angle_beta	102.54 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	2.150 Å
resolution_low	23.330 Å
r_factor	0.1918
r_work	0.1886
r_free	0.2431

fit	/app/data/saxs_computation/uj/9uj1/9uj1.fit
pddf	/app/data/pr_computation/uj/9uj1/9uj1.pr.out
profile	/app/data/saxs_computation/uj/9uj1/9uj1.dat

Crystal Structure of AKR1C3 in Complex with an Osthole-Derived Inhibitor

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