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9q4h

;Structure of human neuronal nitric oxide synthase R354A/G357D 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: 164.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9q4h
deposition_date	2025-08-20
title	;Structure of human neuronal nitric oxide synthase R354A/G357D 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	48.41 Å
rg_electron	48.64 Å
i0	1095220000.00
molecular_weight	184160.0 kDa
excluded_volume	178750 Å³
envelope_volume	338260 Å³
shell_volume	58287 Å³
envelope_diameter	167.9 Å
shell_rg	52.37 Å
envelope_rg	47.51 Å
shape_rg	48.66 Å
total_rg	48.70 Å
total_atoms	13933
n_residues	1665
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	164.5 Å
rg_real	48.75 Å
rg_real_error	1.87 Å
i0_real	1.0950e+09
i0_real_error	2.3190e+07
rg_reciprocal	48.41 Å
i0_reciprocal	1095000000.0000
total_estimate	0.8250
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	34.9 Å
skewness	0.340
kurtosis	-0.689
angular_range	— – 0.1650 Å⁻¹
current_alpha	0.0000
highest_alpha	123500000.0000
n_real_points	34
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.737; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.814; Smooth: 0.697

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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	48996.8 kDa
ec_number	1.14.13.39
mutation	R354A, G357D
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	14650

CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
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	4

Entity 3 non-polymer

description	5,6,7,8-TETRAHYDROBIOPTERIN
formula_weight	241.2 kDa
src_method	syn
entity_count	4

Entity 4 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	4

Entity 5 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	4

Entity 6 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	2

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	683

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6. Citations (1)

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length_a	119.338 Å
length_b	52.179 Å
length_c	164.650 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.990 Å
resolution_low	39.280 Å
r_factor	0.2108
r_work	0.2086
r_free	0.2534

fit	/app/data/saxs_computation/q4/9q4h/9q4h.fit
pddf	/app/data/pr_computation/q4/9q4h/9q4h.pr.out
profile	/app/data/saxs_computation/q4/9q4h/9q4h.dat