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9ssb

Human angiotensin 1-converting enzyme N-domain in complex with zofenoprilat

Method: X-RAY DIFFRACTION D_max: 162.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9ssb
deposition_date	2025-09-25
title	Human angiotensin 1-converting enzyme N-domain in complex with zofenoprilat
keywords	inhibitor, complex, metalloprotease, 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	50.33 Å
rg_electron	49.92 Å
i0	1191520000.00
molecular_weight	291480.0 kDa
excluded_volume	364950 Å³
envelope_volume	489630 Å³
shell_volume	79173 Å³
envelope_diameter	164.8 Å
shell_rg	57.29 Å
envelope_rg	48.27 Å
shape_rg	49.92 Å
total_rg	50.16 Å
total_atoms	20570
n_residues	2422
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	162.4 Å
rg_real	50.24 Å
rg_real_error	1.69 Å
i0_real	1.1920e+09
i0_real_error	2.3780e+07
rg_reciprocal	50.39 Å
i0_reciprocal	1192000000.0000
total_estimate	0.8816
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	73.3 Å
skewness	0.146
kurtosis	-0.612
angular_range	— – 0.1550 Å⁻¹
current_alpha	0.0000
highest_alpha	355800000.0000
n_real_points	32
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.903; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.759

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4. Crystallography & Experiment

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5. Entities & Polymer Info (21)

Entity 1 polymer

description	Angiotensin-converting enzyme, soluble form
formula_weight	72493.4 kDa
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	21759

LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAENARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGSANLPLAKRQQYNALLSQMSRIYSTAKVCLPQKTATCWSLDPDLTNILASSRSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSLELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTMDQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPEHLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGRTPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFVSFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQEVLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPLPDNYPEGIDLVTDEAEASKFVEEYD

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Cricetulus griseus

Entity 2 branched

description	;alpha-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	3

Entity 3 branched

description	alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	367.3 kDa
src_method	man
entity_count	3

Entity 4 branched

description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	570.5 kDa
src_method	man
entity_count	1

Entity 5 branched

description	alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	586.5 kDa
src_method	syn
entity_count	1

Entity 6 branched

description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	424.4 kDa
src_method	syn
entity_count	3

Entity 7 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	4

Entity 8 non-polymer

description	L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-(PHENYLTHIO)-, 4S
formula_weight	325.4 kDa
src_method	syn
entity_count	4

Entity 9 non-polymer

description	DI(HYDROXYETHYL)ETHER
formula_weight	106.1 kDa
src_method	syn
entity_count	9

Entity 10 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	17

Entity 11 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	1

Entity 12 non-polymer

description	TRIETHYLENE GLYCOL
formula_weight	150.2 kDa
src_method	syn
entity_count	3

Entity 13 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	4

Entity 14 non-polymer

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

Entity 15 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	nat
entity_count	4

Entity 16 non-polymer

description	DODECAETHYLENE GLYCOL
formula_weight	546.6 kDa
src_method	syn
entity_count	1

Entity 17 non-polymer

description	3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL
formula_weight	370.4 kDa
src_method	syn
entity_count	1

Entity 18 non-polymer

description	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
formula_weight	122.1 kDa
src_method	syn
entity_count	2

Entity 19 non-polymer

description	3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL
formula_weight	458.5 kDa
src_method	syn
entity_count	1

Entity 20 non-polymer

description	TETRAETHYLENE GLYCOL
formula_weight	194.2 kDa
src_method	syn
entity_count	1

Entity 21 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	943

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6. Citations (1)

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length_a	73.532 Å
length_b	101.880 Å
length_c	114.274 Å
angle_alpha	84.90 °
angle_beta	85.46 °
angle_gamma	81.35 °
z_pdb	4

space_group	P 1
int_tables_number	1
crystal_system	—

resolution	2.000 Å
resolution_low	72.530 Å
r_factor	—
r_work	0.2009
r_free	0.2257

fit	/app/data/saxs_computation/ss/9ssb/9ssb.fit
pddf	/app/data/pr_computation/ss/9ssb/9ssb.pr.out
profile	/app/data/saxs_computation/ss/9ssb/9ssb.dat