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9rt3

;Structure of Choline O-acetyltransferase in complex with (E)-4-(2-((2-acetamidoethyl)thio)-2-(naphthalen-1-yl)vinyl)-1-methylpyridin-1-ium ;

Method: X-RAY DIFFRACTION D_max: 82.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rt3
deposition_date	2025-07-02
title	;Structure of Choline O-acetyltransferase in complex with (E)-4-(2-((2-acetamidoethyl)thio)-2-(naphthalen-1-yl)vinyl)-1-methylpyridin-1-ium ;
keywords	ChAT, complex, inhibitor, reversible, transferase; TRANSFERASE
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	25.43 Å
rg_electron	24.62 Å
i0	132347000.00
molecular_weight	60316.0 kDa
excluded_volume	58104 Å³
envelope_volume	95342 Å³
shell_volume	31630 Å³
envelope_diameter	84.9 Å
shell_rg	32.56 Å
envelope_rg	24.91 Å
shape_rg	24.62 Å
total_rg	25.24 Å
total_atoms	4552
n_residues	579
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	82.4 Å
rg_real	25.35 Å
rg_real_error	0.51 Å
i0_real	1.3230e+08
i0_real_error	1.8080e+06
rg_reciprocal	25.38 Å
i0_reciprocal	132300000.0000
total_estimate	0.8935
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	30.6 Å
skewness	0.266
kurtosis	-0.383
angular_range	— – 0.3100 Å⁻¹
current_alpha	0.0000
highest_alpha	27550000.0000
n_real_points	63
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.879; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.975

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	Choline O-acetyltransferase
formula_weight	68113.4 kDa
ec_number	2.3.1.6
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5057

AAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNAAARLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHMTQPELVRSPMVPLPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCAALPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCAATSSSKFAKAVEESLIDMRDLCSLLPPTESKPL

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	~{N}-[2-[(~{E})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethenyl]sulfanylethyl]ethanamide
formula_weight	363.5 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	DI(HYDROXYETHYL)ETHER
formula_weight	106.1 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	462

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6. Citations (1)

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length_a	54.756 Å
length_b	76.157 Å
length_c	164.601 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	orthorhombic

resolution	1.800 Å
resolution_low	31.280 Å
r_factor	0.1839
r_work	0.1833
r_free	0.2117

fit	/app/data/saxs_computation/rt/9rt3/9rt3.fit
pddf	/app/data/pr_computation/rt/9rt3/9rt3.pr.out
profile	/app/data/saxs_computation/rt/9rt3/9rt3.dat