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9qaq

Human angiotensin-1 converting enzyme C-domain in complex with perindoprilat

Method: X-RAY DIFFRACTION D_max: 78.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qaq
deposition_date	2025-02-28
title	Human angiotensin-1 converting enzyme C-domain in complex with perindoprilat
keywords	inhibitor, complex, perindopril, 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	24.92 Å
rg_electron	23.65 Å
i0	74965800.00
molecular_weight	68446.0 kDa
excluded_volume	85730 Å³
envelope_volume	99101 Å³
shell_volume	33457 Å³
envelope_diameter	83.0 Å
shell_rg	32.26 Å
envelope_rg	23.87 Å
shape_rg	23.63 Å
total_rg	24.60 Å
total_atoms	4822
n_residues	574
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	78.9 Å
rg_real	24.74 Å
rg_real_error	0.31 Å
i0_real	7.4970e+07
i0_real_error	9.1500e+05
rg_reciprocal	24.79 Å
i0_reciprocal	74970000.0000
total_estimate	0.8897
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	32.6 Å
skewness	0.191
kurtosis	-0.331
angular_range	— – 0.3200 Å⁻¹
current_alpha	0.0001
highest_alpha	20910000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.858; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.995

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4. Crystallography & Experiment

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5. Entities & Polymer Info (9)

Entity 1 polymer

description	Angiotensin-converting enzyme, soluble form
formula_weight	66778.5 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5118

DEAEASKFVEEYDRTSQVVWNEYAGANWNYNTNITTETSKILLQKNMQIAQHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPQGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWQKSMLEKPDDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSEGGSDEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPQMSASAMLSYFKPLLDWLRTENELHGEKLGWP

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Cricetulus griseus

Entity 2 branched

description	;beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose ;
formula_weight	732.7 kDa
src_method	man
entity_count	1

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	IMIDAZOLE
formula_weight	69.1 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	6

Entity 7 non-polymer

description	PERINDOPRILAT
formula_weight	340.4 kDa
src_method	syn
entity_count	1

Entity 8 non-polymer

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

Entity 9 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	296

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6. Citations (1)

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length_a	56.484 Å
length_b	85.119 Å
length_c	133.829 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.900 Å
resolution_low	71.926 Å
r_factor	—
r_work	0.1686
r_free	0.2221

fit	/app/data/saxs_computation/qa/9qaq/9qaq.fit
pddf	/app/data/pr_computation/qa/9qaq/9qaq.pr.out
profile	/app/data/saxs_computation/qa/9qaq/9qaq.dat