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9q4q

;Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((2,3-difluoro-5-(2-(methylamino)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine ;

Method: X-RAY DIFFRACTION D_max: 81.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9q4q
deposition_date	2025-08-20
title	;Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((2,3-difluoro-5-(2-(methylamino)ethyl)phenoxy)methyl)-4-methylpyridin-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	23.38 Å
rg_electron	22.59 Å
i0	75922200.00
molecular_weight	45818.0 kDa
excluded_volume	44425 Å³
envelope_volume	72244 Å³
shell_volume	26505 Å³
envelope_diameter	85.1 Å
shell_rg	29.91 Å
envelope_rg	22.89 Å
shape_rg	22.58 Å
total_rg	23.24 Å
total_atoms	3464
n_residues	415
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	81.8 Å
rg_real	23.32 Å
rg_real_error	0.55 Å
i0_real	7.5920e+07
i0_real_error	1.0530e+06
rg_reciprocal	23.33 Å
i0_reciprocal	75920000.0000
total_estimate	0.7853
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	29.0 Å
skewness	0.319
kurtosis	-0.189
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	13300000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.739; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.000

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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	3500

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	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	6-({2,3-difluoro-5-[2-(methylamino)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine
formula_weight	307.3 kDa
src_method	syn
entity_count	1

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	30

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6. Citations (1)

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length_a	48.691 Å
length_b	114.352 Å
length_c	164.171 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	2.010 Å
resolution_low	46.916 Å
r_factor	0.2256
r_work	0.2224
r_free	0.2847

fit	/app/data/saxs_computation/q4/9q4q/9q4q.fit
pddf	/app/data/pr_computation/q4/9q4q/9q4q.pr.out
profile	/app/data/saxs_computation/q4/9q4q/9q4q.dat