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1eve

THREE DIMENSIONAL STRUCTURE OF THE ANTI-ALZHEIMER DRUG, E2020 (ARICEPT), COMPLEXED WITH ITS TARGET ACETYLCHOLINESTERASE

Method: X-RAY DIFFRACTION D_max: 77.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1eve
deposition_date	1998-03-04
title	THREE DIMENSIONAL STRUCTURE OF THE ANTI-ALZHEIMER DRUG, E2020 (ARICEPT), COMPLEXED WITH ITS TARGET ACETYLCHOLINESTERASE
keywords	;ALZHEIMER'S DISEASE, DRUG, SERINE HYDROLASE, ALPHA/BETA HYDROLASE, NEUROTRANSMITTER CLEAVAGE, CATALYTIC TRIAD, GLYCOSYLATED PROTEIN ;; SERINE 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	22.78 Å
i0	61107300.00
molecular_weight	61647.0 kDa
excluded_volume	77294 Å³
envelope_volume	88666 Å³
shell_volume	31008 Å³
envelope_diameter	80.4 Å
shell_rg	31.27 Å
envelope_rg	23.22 Å
shape_rg	22.72 Å
total_rg	23.89 Å
total_atoms	4352
n_residues	534
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	77.0 Å
rg_real	24.03 Å
rg_real_error	0.37 Å
i0_real	6.1110e+07
i0_real_error	7.2280e+05
rg_reciprocal	24.07 Å
i0_reciprocal	61110000.0000
total_estimate	0.8897
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	75.8 Å
skewness	0.156
kurtosis	-0.396
angular_range	— – 0.3300 Å⁻¹
current_alpha	0.0000
highest_alpha	19290000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.862; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.983

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	ACETYLCHOLINESTERASE
formula_weight	61325.1 kDa
ec_number	3.1.1.7
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4748

DDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATACDGELSS

Entity 2 branched

description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	424.4 kDa
src_method	man
entity_count	1

Entity 3 non-polymer

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

Entity 4 non-polymer

description	1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE
formula_weight	379.5 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	396

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6. Citations (3)

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length_a	111.925 Å
length_b	111.925 Å
length_c	136.896 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

resolution	2.500 Å
resolution_low	30.000 Å
r_factor	0.1880
r_work	0.1880
r_free	0.2280

fit	/app/data/saxs_computation/ev/1eve/1eve.fit
pddf	/app/data/pr_computation/ev/1eve/1eve.pr.out
profile	/app/data/saxs_computation/ev/1eve/1eve.dat

THREE DIMENSIONAL STRUCTURE OF THE ANTI-ALZHEIMER DRUG, E2020 (ARICEPT), COMPLEXED WITH ITS TARGET ACETYLCHOLINESTERASE

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