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9snd

Mus musculus acetylcholinesterase in complex with 2-(1H-indol-3-yl)-N-(2-methoxybenzyl)ethan-1-amine

Method: X-RAY DIFFRACTION D_max: 133.6 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9snd
deposition_date	2025-09-10
title	Mus musculus acetylcholinesterase in complex with 2-(1H-indol-3-yl)-N-(2-methoxybenzyl)ethan-1-amine
keywords	Reversible, inhibitor, insecticide, 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	37.91 Å
rg_electron	37.73 Å
i0	206167000.00
molecular_weight	120050.0 kDa
excluded_volume	151400 Å³
envelope_volume	181840 Å³
shell_volume	41967 Å³
envelope_diameter	142.1 Å
shell_rg	41.51 Å
envelope_rg	37.68 Å
shape_rg	37.72 Å
total_rg	37.99 Å
total_atoms	16795
n_residues	1068
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	133.6 Å
rg_real	38.31 Å
rg_real_error	1.38 Å
i0_real	2.0620e+08
i0_real_error	3.7590e+06
rg_reciprocal	38.07 Å
i0_reciprocal	206100000.0000
total_estimate	0.5830
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	35.0 Å
skewness	0.512
kurtosis	-0.492
angular_range	— – 0.2100 Å⁻¹
current_alpha	0.0000
highest_alpha	59640000.0000
n_real_points	43
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.546; Stabil: 1.000; Sysdev: 0.080; Positv: 1.000; Valcen: 0.776; Smooth: 0.918

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	Acetylcholinesterase
formula_weight	59764.5 kDa
ec_number	3.1.1.7
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	17082

EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT

Source

organism	Mus musculus
common_name	house mouse
ncbi_taxonomy_id	10090
host_organism	Homo sapiens

Entity 2 non-polymer

description	2-(1~{H}-indol-3-yl)-~{N}-[(2-methoxyphenyl)methyl]ethanamine
formula_weight	280.4 kDa
src_method	syn
entity_count	5

Entity 3 non-polymer

description	2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
formula_weight	340.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	2-(2-METHOXYETHOXY)ETHANOL
formula_weight	120.1 kDa
src_method	syn
entity_count	3

Entity 5 non-polymer

description	2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL
formula_weight	164.2 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	253

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6. Citations (1)

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length_a	78.353 Å
length_b	111.104 Å
length_c	227.383 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	orthorhombic

resolution	2.400 Å
resolution_low	29.680 Å
r_factor	0.2090
r_work	0.2088
r_free	0.2226

fit	/app/data/saxs_computation/sn/9snd/9snd.fit
pddf	/app/data/pr_computation/sn/9snd/9snd.pr.out
profile	/app/data/saxs_computation/sn/9snd/9snd.dat