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9rva

Crystal structure of the extracellular part of human ACE2 in complex with the macrocyclic peptide WJL-63

Method: X-RAY DIFFRACTION D_max: 92.0 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rva
deposition_date	2025-07-07
title	Crystal structure of the extracellular part of human ACE2 in complex with the macrocyclic peptide WJL-63
keywords	SARS-CoV-2 receptor; RAAS protective path; enzyme, PEPTIDE BINDING PROTEIN; PEPTIDE BINDING PROTEIN
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	28.31 Å
rg_electron	27.46 Å
i0	111284000.00
molecular_weight	83091.0 kDa
excluded_volume	103660 Å³
envelope_volume	125590 Å³
shell_volume	37459 Å³
envelope_diameter	98.9 Å
shell_rg	35.52 Å
envelope_rg	27.66 Å
shape_rg	27.44 Å
total_rg	28.27 Å
total_atoms	11431
n_residues	693
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	92.0 Å
rg_real	28.22 Å
rg_real_error	0.49 Å
i0_real	1.1130e+08
i0_real_error	1.5280e+06
rg_reciprocal	28.25 Å
i0_reciprocal	111300000.0000
total_estimate	0.7159
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	34.5 Å
skewness	0.297
kurtosis	-0.309
angular_range	— – 0.2800 Å⁻¹
current_alpha	0.0000
highest_alpha	32860000.0000
n_real_points	57
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.867; Stabil: 1.000; Sysdev: 0.242; Positv: 1.000; Valcen: 1.000; Smooth: 0.974

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4. Crystallography & Experiment

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5. Entities & Polymer Info (11)

Entity 1 polymer

description	Angiotensin-converting enzyme 2
formula_weight	84658.4 kDa
ec_number	3.4.17.23,3.4.17.-
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	11572

STIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSHHHHHHHH

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Trichoplusia ni

Entity 2 polymer

description	macrocyclic peptide WJL-63
formula_weight	2469.7 kDa
src_method	syn
entity_count	1

Polymer

type	polypeptide(L)
strand_id	C

AYSTQISRGFTRDSRGCGSGSGSK

Entity 3 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	syn
entity_count	6

Entity 4 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	12

Entity 6 non-polymer

description	ISOPROPYL ALCOHOL
formula_weight	60.1 kDa
src_method	syn
entity_count	2

Entity 7 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	3

Entity 8 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 9 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 10 non-polymer

description	NONAETHYLENE GLYCOL
formula_weight	414.5 kDa
src_method	syn
entity_count	1

Entity 11 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	128

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6. Citations (1)

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length_a	103.100 Å
length_b	89.100 Å
length_c	112.700 Å
angle_alpha	90.00 °
angle_beta	108.30 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	2.200 Å
resolution_low	46.640 Å
r_factor	0.1884
r_work	0.1865
r_free	0.2256

fit	/app/data/saxs_computation/rv/9rva/9rva.fit
pddf	/app/data/pr_computation/rv/9rva/9rva.pr.out
profile	/app/data/saxs_computation/rv/9rva/9rva.dat

Crystal structure of the extracellular part of human ACE2 in complex with the macrocyclic peptide WJL-63

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction

5. Entities & Polymer Info (11)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 non-polymer

Entity 7 non-polymer

Entity 8 non-polymer

Entity 9 non-polymer

Entity 10 non-polymer

Entity 11 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)