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9uop

Crystal structure of CCoV-HuPn-2018 3CL protease (3CLpro) in complex with compound 8

Method: X-RAY DIFFRACTION D_max: 112.4 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9uop
deposition_date	2025-04-26
title	Crystal structure of CCoV-HuPn-2018 3CL protease (3CLpro) in complex with compound 8
keywords	Mpro, VIRAL PROTEIN-inhibitor complex, VIRAL PROTEIN; VIRAL 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	35.98 Å
rg_electron	35.48 Å
i0	526228000.00
molecular_weight	122760.0 kDa
excluded_volume	118010 Å³
envelope_volume	217830 Å³
shell_volume	51379 Å³
envelope_diameter	121.0 Å
shell_rg	42.03 Å
envelope_rg	34.80 Å
shape_rg	35.49 Å
total_rg	35.79 Å
total_atoms	9251
n_residues	1195
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	112.4 Å
rg_real	35.83 Å
rg_real_error	0.61 Å
i0_real	5.2620e+08
i0_real_error	7.1660e+06
rg_reciprocal	35.93 Å
i0_reciprocal	526300000.0000
total_estimate	0.6758
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	46.0 Å
skewness	0.152
kurtosis	-0.483
angular_range	— – 0.2200 Å⁻¹
current_alpha	0.0001
highest_alpha	28210000.0000
n_real_points	45
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.939; Stabil: 1.000; Sysdev: 0.028; Positv: 1.000; Valcen: 0.997; Smooth: 0.885

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	3C-like protease
formula_weight	33037.3 kDa
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	10181

SGLRKMAQPSGLVEPCIVRVSYGNNVLNGLWLGDEVICPRHVIASDTTRVINYENEMSSVRLHNFSVSKNNVFLGVVSAKYKGVNLVLKVNQVNPNTPEHKFKSIKAGESFNILACYEGCPGSVYGVNMRSQGTIKGSFIAGTCGSVGYVSENATLYFVYMHHLELGNGSHVGSNLEGEMYGGYEDQPSMQLEGTNVMSSDNVVAFLYAALINGERWFVTNTSMSLESYNTWAKTNSFTELSSTDAFSMLAAKTGQSVEKLLDSIVRLNKGFGGRTILSYGSLCDEFTPTEVIRQMYGVNLQ

Source

organism	Canine coronavirus 2
ncbi_taxonomy_id	2185079
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	;(2~{S})-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]pentanamide ;
formula_weight	478.5 kDa
src_method	syn
entity_count	4

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	798

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6. Citations (1)

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length_a	112.260 Å
length_b	127.530 Å
length_c	111.199 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	1.610 Å
resolution_low	22.200 Å
r_factor	0.2020
r_work	0.2005
r_free	0.2302

fit	/app/data/saxs_computation/uo/9uop/9uop.fit
pddf	/app/data/pr_computation/uo/9uop/9uop.pr.out
profile	/app/data/saxs_computation/uo/9uop/9uop.dat

Crystal structure of CCoV-HuPn-2018 3CL protease (3CLpro) in complex with compound 8

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