← Back to search

9ulj

Phenylquinoline derivatives as soluble epoxide hydrolase inhibitor

Method: X-RAY DIFFRACTION D_max: 96.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	9ulj
deposition_date	2025-04-20
last_revision	2026-04-22
title	Phenylquinoline derivatives as soluble epoxide hydrolase inhibitor
keywords	sEH, inhibition, complex, HYDROLASE; HYDROLASE
method	X-RAY DIFFRACTION

▼

Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	29.07 Å
rg_electron	28.65 Å
i0	116750000.00
molecular_weight	57714.0 kDa
excluded_volume	56129 Å³
envelope_volume	93984 Å³
shell_volume	28437 Å³
envelope_diameter	101.6 Å
shell_rg	34.53 Å
envelope_rg	28.66 Å
shape_rg	28.63 Å
total_rg	29.12 Å
total_atoms	4376
n_residues	545
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

▼

3. P(r) Analysis (GNOM)

dmax	96.3 Å
rg_real	29.21 Å
rg_real_error	0.73 Å
i0_real	1.1670e+08
i0_real_error	1.6410e+06
rg_reciprocal	29.15 Å
i0_reciprocal	116700000.0000
total_estimate	0.8544
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	28.0 Å
skewness	0.442
kurtosis	-0.496
angular_range	— – 0.2750 Å⁻¹
current_alpha	0.0000
highest_alpha	20080000.0000
n_real_points	56
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.800; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.797; Smooth: 0.905

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (5)

Entity 1 polymer

description	Bifunctional epoxide hydrolase 2
formula_weight	62685.6 kDa
ec_number	3.3.2.10,3.1.3.76
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4549

MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM

Source

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

Entity 2 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	PHOSPHATE ION
formula_weight	95.0 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	1-[3-(3,5-dimethoxyphenyl)quinolin-7-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea
formula_weight	497.5 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	173

▶

6. Citations (1)

▶

length_a	92.110 Å
length_b	92.110 Å
length_c	245.090 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 65 2 2
int_tables_number	179
crystal_system	hexagonal

resolution	2.400 Å
resolution_low	46.050 Å
r_factor	0.1961
r_work	0.1937
r_free	0.2433

fit	/app/data/saxs_computation/ul/9ulj/9ulj.fit
pddf	/app/data/pr_computation/ul/9ulj/9ulj.pr.out
profile	/app/data/saxs_computation/ul/9ulj/9ulj.dat