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9r3k

Crystal structure of human MAO B in complex with ((E)-3-(3-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one (4b)

Method: X-RAY DIFFRACTION D_max: 96.0 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r3k
deposition_date	2025-05-05
title	Crystal structure of human MAO B in complex with ((E)-3-(3-nitrophenyl)-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one (4b)
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	29.56 Å
i0	398527000.00
molecular_weight	107180.0 kDa
excluded_volume	103670 Å³
envelope_volume	169310 Å³
shell_volume	45564 Å³
envelope_diameter	99.5 Å
shell_rg	38.62 Å
envelope_rg	29.92 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	96.0 Å
rg_real	30.06 Å
rg_real_error	0.46 Å
i0_real	3.9850e+08
i0_real_error	5.8030e+06
rg_reciprocal	30.12 Å
i0_reciprocal	398500000.0000
total_estimate	0.9014
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	0
r_peak_primary	— Å
skewness	0.208
kurtosis	-0.511
angular_range	— – 0.2600 Å⁻¹
current_alpha	0.0001
highest_alpha	85250000.0000
n_real_points	53
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.912; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.980

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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	9049

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	(2E)-3-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
formula_weight	321.3 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

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

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	908

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6. Citations (1)

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length_a	131.222 Å
length_b	222.163 Å
length_c	86.039 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	1.600 Å
resolution_low	47.268 Å
r_factor	—
r_work	0.1395
r_free	0.1623

fit	/app/data/saxs_computation/r3/9r3k/9r3k.fit
pddf	/app/data/pr_computation/r3/9r3k/9r3k.pr.out
profile	/app/data/saxs_computation/r3/9r3k/9r3k.dat