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9snj

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

Method: X-RAY DIFFRACTION D_max: 136.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9snj
deposition_date	2025-09-11
title	Mus musculus acetylcholinesterase in complex with N-(2-methoxybenzyl)-2-(1-methyl-1H-indol-3-yl)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	38.18 Å
rg_electron	37.99 Å
i0	204511000.00
molecular_weight	119690.0 kDa
excluded_volume	150880 Å³
envelope_volume	182620 Å³
shell_volume	41727 Å³
envelope_diameter	147.5 Å
shell_rg	41.99 Å
envelope_rg	37.95 Å
shape_rg	37.95 Å
total_rg	38.40 Å
total_atoms	16709
n_residues	1067
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	136.4 Å
rg_real	38.59 Å
rg_real_error	1.49 Å
i0_real	2.0450e+08
i0_real_error	3.9160e+06
rg_reciprocal	38.34 Å
i0_reciprocal	204500000.0000
total_estimate	0.7800
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	33.3 Å
skewness	0.510
kurtosis	-0.497
angular_range	— – 0.2050 Å⁻¹
current_alpha	0.0000
highest_alpha	61430000.0000
n_real_points	42
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.509; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.683; Smooth: 0.925

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

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	17138

EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT

Source

organism	Mus musculus
common_name	house mouse
ncbi_taxonomy_id	10090
host_organism	Homo sapiens

Entity 2 non-polymer

description	~{N}-[(2-methoxyphenyl)methyl]-2-(1-methylindol-3-yl)ethanamine
formula_weight	294.4 kDa
src_method	syn
entity_count	7

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	358

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6. Citations (1)

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length_a	79.493 Å
length_b	112.581 Å
length_c	227.811 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	2.300 Å
resolution_low	29.270 Å
r_factor	0.1800
r_work	0.1795
r_free	0.2033

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

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

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