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9r3j

;Crystal structure of human MAO B in complex with (E)-3-(benzo[d][1,3]dioxol-5-yl)-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one (chalcone inhibitor, 4e) ;

Method: X-RAY DIFFRACTION D_max: 93.8 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r3j
deposition_date	2025-05-05
last_revision	2025-08-13
title	;Crystal structure of human MAO B in complex with (E)-3-(benzo[d][1,3]dioxol-5-yl)-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one (chalcone inhibitor, 4e) ;
keywords	monoamine oxidase, chalcone, neuroprotective drug, FLAVOPROTEIN; FLAVOPROTEIN
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	30.19 Å
rg_electron	29.55 Å
i0	397959000.00
molecular_weight	107170.0 kDa
excluded_volume	103700 Å³
envelope_volume	169470 Å³
shell_volume	45588 Å³
envelope_diameter	99.5 Å
shell_rg	38.65 Å
envelope_rg	29.94 Å
shape_rg	29.58 Å
total_rg	30.05 Å
total_atoms	8104
n_residues	995
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	93.8 Å
rg_real	30.07 Å
rg_real_error	0.54 Å
i0_real	3.9800e+08
i0_real_error	5.9390e+06
rg_reciprocal	30.12 Å
i0_reciprocal	398000000.0000
total_estimate	0.9046
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	36.1 Å
skewness	0.208
kurtosis	-0.512
angular_range	— – 0.2600 Å⁻¹
current_alpha	0.0000
highest_alpha	83450000.0000
n_real_points	53
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.937; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.950

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Amine oxidase [flavin-containing] B
formula_weight	58706.5 kDa
ec_number	1.4.3.4
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	AAA,BBB
atom_count	9010

SNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Komagataella pastoris

Entity 2 non-polymer

description	FLAVIN-ADENINE DINUCLEOTIDE
formula_weight	785.5 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE
formula_weight	336.6 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	(~{E})-3-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
formula_weight	320.3 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	879

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6. Citations (1)

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length_a	131.299 Å
length_b	222.293 Å
length_c	86.211 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	C 2 2 2
int_tables_number	21
crystal_system	—

resolution	1.700 Å
resolution_low	47.270 Å
r_factor	—
r_work	0.1498
r_free	0.1725

fit	/app/data/saxs_computation/r3/9r3j/9r3j.fit
pddf	/app/data/pr_computation/r3/9r3j/9r3j.pr.out
profile	/app/data/saxs_computation/r3/9r3j/9r3j.dat