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9sl8

;Structure of recombinant human butyrylcholinesterase in complex with naphthalen-2-yl methyl((2S,3R)-2-(pyridin-3-ylmethyl)quinuclidin-3-yl)carbamate ;

Method: X-RAY DIFFRACTION D_max: 79.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9sl8
deposition_date	2025-09-03
last_revision	2025-11-26
title	;Structure of recombinant human butyrylcholinesterase in complex with naphthalen-2-yl methyl((2S,3R)-2-(pyridin-3-ylmethyl)quinuclidin-3-yl)carbamate ;
keywords	Butyrylcholinesterase, Inhibitor, 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	24.20 Å
rg_electron	23.11 Å
i0	117625000.00
molecular_weight	58045.0 kDa
excluded_volume	56574 Å³
envelope_volume	90971 Å³
shell_volume	31394 Å³
envelope_diameter	79.1 Å
shell_rg	31.65 Å
envelope_rg	23.54 Å
shape_rg	23.05 Å
total_rg	23.88 Å
total_atoms	4400
n_residues	526
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	79.2 Å
rg_real	24.04 Å
rg_real_error	0.42 Å
i0_real	1.1760e+08
i0_real_error	1.4870e+06
rg_reciprocal	24.08 Å
i0_reciprocal	117600000.0000
total_estimate	0.8846
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	30.9 Å
skewness	0.181
kurtosis	-0.409
angular_range	— – 0.3300 Å⁻¹
current_alpha	0.0000
highest_alpha	30410000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.833; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.998

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4. Crystallography & Experiment

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5. Entities & Polymer Info (9)

Entity 1 polymer

description	Cholinesterase
formula_weight	59713.5 kDa
ec_number	3.1.1.8
mutation	;N17Q, N455Q, N481Q, N486Q mutations compared to mature wild type sequence to avoid too much N-glycozylation. Numeration on the maturated enzyme (devoid of the signal peptide) ;
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4571

EDDIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Cricetulus griseus

Entity 2 branched

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

Entity 3 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	2

Entity 4 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	syn
entity_count	3

Entity 5 non-polymer

description	naphthalen-2-yl ~{N}-methyl-~{N}-[(2~{S},3~{R})-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
formula_weight	401.5 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	2-(N-MORPHOLINO)-ETHANESULFONIC ACID
formula_weight	195.2 kDa
src_method	syn
entity_count	1

Entity 7 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	4

Entity 8 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 9 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	134

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6. Citations (1)

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length_a	155.282 Å
length_b	155.282 Å
length_c	128.386 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	I 4 2 2
int_tables_number	97
crystal_system	tetragonal

resolution	2.520 Å
resolution_low	48.010 Å
r_factor	0.1877
r_work	0.1851
r_free	0.2378

fit	/app/data/saxs_computation/sl/9sl8/9sl8.fit
pddf	/app/data/pr_computation/sl/9sl8/9sl8.pr.out
profile	/app/data/saxs_computation/sl/9sl8/9sl8.dat