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9qwe

X-ray structure of furin (PCSK3) in complex with the biphenyl-derived compound 27 (mi2471)

Method: X-RAY DIFFRACTION D_max: 72.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qwe
deposition_date	2025-04-14
last_revision	2025-12-24
title	X-ray structure of furin (PCSK3) in complex with the biphenyl-derived compound 27 (mi2471)
keywords	furin, proprotein convertase subtilisin/kexin type 3, PCSK3, antiviral, inhibitor, protease, complex, HYDROLASE; HYDROLASE
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	22.65 Å
rg_electron	21.65 Å
i0	49217400.00
molecular_weight	52425.0 kDa
excluded_volume	64511 Å³
envelope_volume	72790 Å³
shell_volume	27222 Å³
envelope_diameter	74.2 Å
shell_rg	29.29 Å
envelope_rg	21.96 Å
shape_rg	21.67 Å
total_rg	22.39 Å
total_atoms	7156
n_residues	471
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	72.4 Å
rg_real	22.54 Å
rg_real_error	0.38 Å
i0_real	4.9220e+07
i0_real_error	6.2610e+05
rg_reciprocal	22.57 Å
i0_reciprocal	49220000.0000
total_estimate	0.8878
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	28.5 Å
skewness	0.232
kurtosis	-0.352
angular_range	— – 0.3500 Å⁻¹
current_alpha	0.0000
highest_alpha	12020000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.869; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.939

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4. Crystallography & Experiment

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5. Entities & Polymer Info (8)

Entity 1 polymer

description	Furin
formula_weight	52388.6 kDa
ec_number	3.4.21.75
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	8093

DVYQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKNHPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNGVCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDDGKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYTNSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQKCTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNANDWATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEPKDIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSPMGTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEANNYGTLTKFTLVLYGTASGSLVPRGSHHHHHH

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Homo sapiens

Entity 2 non-polymer

description	~{N}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide
formula_weight	566.6 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	3

Entity 4 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	4

Entity 5 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	6

Entity 7 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	syn
entity_count	1

Entity 8 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	458

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6. Citations (1)

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length_a	131.064 Å
length_b	131.064 Å
length_c	155.059 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	1.600 Å
resolution_low	42.900 Å
r_factor	0.1528
r_work	0.1511
r_free	0.1854

fit	/app/data/saxs_computation/qw/9qwe/9qwe.fit
pddf	/app/data/pr_computation/qw/9qwe/9qwe.pr.out
profile	/app/data/saxs_computation/qw/9qwe/9qwe.dat