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9v34

Crystal structure of DHODH inhibitor HL6 in complex with DHODH

Method: X-RAY DIFFRACTION D_max: 60.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9v34
deposition_date	2025-05-21
last_revision	2026-05-27
title	Crystal structure of DHODH inhibitor HL6 in complex with DHODH
keywords	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	20.18 Å
rg_electron	19.14 Å
i0	53695900.00
molecular_weight	37496.0 kDa
excluded_volume	35915 Å³
envelope_volume	57006 Å³
shell_volume	23763 Å³
envelope_diameter	61.6 Å
shell_rg	26.59 Å
envelope_rg	19.47 Å
shape_rg	19.10 Å
total_rg	19.90 Å
total_atoms	2870
n_residues	363
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	60.5 Å
rg_real	20.03 Å
rg_real_error	0.23 Å
i0_real	5.3700e+07
i0_real_error	5.9410e+05
rg_reciprocal	20.06 Å
i0_reciprocal	53700000.0000
total_estimate	0.9037
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	25.9 Å
skewness	0.082
kurtosis	-0.489
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	13070000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.925; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.971; Smooth: 0.998

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	Dihydroorotate dehydrogenase (quinone), mitochondrial
formula_weight	39856.5 kDa
ec_number	1.3.5.2
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2981

MATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia phage EcSzw-2

Entity 2 non-polymer

description	OROTIC ACID
formula_weight	156.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	FLAVIN MONONUCLEOTIDE
formula_weight	456.3 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	(4R)-2-[[2-(cyclobutylmethoxy)-3-phenyl-phenyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
formula_weight	406.5 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	111

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6. Citations (1)

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length_a	91.082 Å
length_b	91.082 Å
length_c	122.669 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	—

resolution	1.600 Å
resolution_low	42.690 Å
r_factor	0.1871
r_work	0.1862
r_free	0.2030

fit	/app/data/saxs_computation/v3/9v34/9v34.fit
pddf	/app/data/pr_computation/v3/9v34/9v34.pr.out
profile	/app/data/saxs_computation/v3/9v34/9v34.dat