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9q61

;Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((5-(2-(ethyl(methyl)amino)ethyl)-2,3-difluorophenxy)methyl)-4-methylphridin-2-amine ;

Method: X-RAY DIFFRACTION D_max: 82.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9q61
deposition_date	2025-08-21
title	;Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((5-(2-(ethyl(methyl)amino)ethyl)-2,3-difluorophenxy)methyl)-4-methylphridin-2-amine ;
keywords	nitric oxide synthase inhibitor binding, OXIDOREDUCTASE-INHIBITOR complex; OXIDOREDUCTASE/INHIBITOR
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	23.20 Å
rg_electron	22.40 Å
i0	75244800.00
molecular_weight	45698.0 kDa
excluded_volume	44340 Å³
envelope_volume	71510 Å³
shell_volume	26363 Å³
envelope_diameter	84.7 Å
shell_rg	29.84 Å
envelope_rg	22.78 Å
shape_rg	22.39 Å
total_rg	23.06 Å
total_atoms	3455
n_residues	414
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	82.0 Å
rg_real	23.14 Å
rg_real_error	0.55 Å
i0_real	7.5240e+07
i0_real_error	1.0060e+06
rg_reciprocal	23.15 Å
i0_reciprocal	75250000.0000
total_estimate	0.8563
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	80.8 Å
skewness	0.321
kurtosis	-0.183
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	13020000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.718; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.991

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	Nitric oxide synthase, brain
formula_weight	48726.4 kDa
ec_number	1.14.13.39
mutation	R349A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3475

CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG

Source

organism	Rattus norvegicus
common_name	Norway rat
ncbi_taxonomy_id	10116
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	5,6,7,8-TETRAHYDROBIOPTERIN
formula_weight	241.2 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	6-[(5-{2-[ethyl(methyl)amino]ethyl}-2,3-difluorophenoxy)methyl]-4-methylpyridin-2-amine
formula_weight	335.4 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	17

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6. Citations (1)

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length_a	48.608 Å
length_b	113.624 Å
length_c	163.383 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

resolution	2.130 Å
resolution_low	44.690 Å
r_factor	0.2096
r_work	0.2061
r_free	0.2734

fit	/app/data/saxs_computation/q6/9q61/9q61.fit
pddf	/app/data/pr_computation/q6/9q61/9q61.pr.out
profile	/app/data/saxs_computation/q6/9q61/9q61.dat