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11yv

;Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-(((3-(6-aminopyridin-2-yl)propyl)amino)methyl)phenoxy)methyl)quinolin-2-amine ;

Method: X-RAY DIFFRACTION D_max: 79.7 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	11yv
deposition_date	2026-03-18
last_revision	2026-04-22
title	;Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-(((3-(6-aminopyridin-2-yl)propyl)amino)methyl)phenoxy)methyl)quinolin-2-amine ;
keywords	bacterial nitric oxide synthase, inhibitor, nitric oxide, OXIDOREDUCTASE; OXIDOREDUCTASE
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	23.13 Å
rg_electron	22.02 Å
i0	31289400.00
molecular_weight	43390.0 kDa
excluded_volume	54426 Å³
envelope_volume	64549 Å³
shell_volume	24506 Å³
envelope_diameter	81.3 Å
shell_rg	29.17 Å
envelope_rg	22.45 Å
shape_rg	21.99 Å
total_rg	23.01 Å
total_atoms	3064
n_residues	363
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	79.7 Å
rg_real	23.10 Å
rg_real_error	0.52 Å
i0_real	3.1290e+07
i0_real_error	4.6550e+05
rg_reciprocal	23.11 Å
i0_reciprocal	31290000.0000
total_estimate	0.7093
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	28.2 Å
skewness	0.361
kurtosis	-0.166
angular_range	— – 0.3450 Å⁻¹
current_alpha	0.0000
highest_alpha	9093000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.776; Stabil: 1.000; Sysdev: 0.307; Positv: 1.000; Valcen: 0.985; Smooth: 0.983

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4. Crystallography & Experiment

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5. Entities & Polymer Info (8)

Entity 1 polymer

description	Nitric oxide synthase oxygenase
formula_weight	41787.1 kDa
ec_number	1.14.14.47
mutation	E25A, E26A, E316A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3564

MEEKEILWNEAKAFIAACYQELGKAAEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQAEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE

Source

organism	Bacillus subtilis subsp. subtilis str. 168
ncbi_taxonomy_id	224308
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	7-{[3-({[4-(6-aminopyridin-2-yl)butyl]amino}methyl)phenoxy]methyl}quinolin-2-amine
formula_weight	427.5 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

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

Entity 6 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	4

Entity 7 non-polymer

description	N-PROPANOL
formula_weight	60.1 kDa
src_method	syn
entity_count	2

Entity 8 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	414

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6. Citations (1)

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length_a	81.174 Å
length_b	94.657 Å
length_c	62.966 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	1.860 Å
resolution_low	44.040 Å
r_factor	0.1633
r_work	0.1629
r_free	0.1961

fit	/app/data/saxs_computation/1y/11yv/11yv.fit
pddf	/app/data/pr_computation/1y/11yv/11yv.pr.out
profile	/app/data/saxs_computation/1y/11yv/11yv.dat