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10kz

;N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors ;

Method: X-RAY DIFFRACTION D_max: 58.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	10kz
deposition_date	2026-01-26
title	;N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors ;
keywords	HYDROLASE-INHIBITOR complex; HYDROLASE/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	18.27 Å
rg_electron	17.06 Å
i0	13233000.00
molecular_weight	27355.0 kDa
excluded_volume	34243 Å³
envelope_volume	39293 Å³
shell_volume	18715 Å³
envelope_diameter	59.4 Å
shell_rg	23.73 Å
envelope_rg	17.44 Å
shape_rg	17.11 Å
total_rg	17.92 Å
total_atoms	3797
n_residues	239
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	58.1 Å
rg_real	18.15 Å
rg_real_error	0.30 Å
i0_real	1.3230e+07
i0_real_error	1.7770e+05
rg_reciprocal	18.16 Å
i0_reciprocal	13230000.0000
total_estimate	0.8887
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	23.5 Å
skewness	0.133
kurtosis	-0.395
angular_range	— – 0.4350 Å⁻¹
current_alpha	0.0000
highest_alpha	3962000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.857; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.995

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Plasma kallikrein
formula_weight	34312.8 kDa
ec_number	3.4.21.34
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4048

MLLVNDSHQGFNKEHTSKMVSAIVLYVLLAAAAHSAFANTGDNSVSTTKTSTRIVGGTESSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILELSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLEYTEFQKPISLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPAHHHHHH

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Trichoplusia ni

Entity 2 non-polymer

description	(3'R)-1'-(1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one
formula_weight	454.9 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	251

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6. Citations (1)

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length_a	41.766 Å
length_b	59.503 Å
length_c	105.863 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	orthorhombic

resolution	1.780 Å
resolution_low	21.010 Å
r_factor	0.1730
r_work	0.1720
r_free	0.1970

fit	/app/data/saxs_computation/0k/10kz/10kz.fit
pddf	/app/data/pr_computation/0k/10kz/10kz.pr.out
profile	/app/data/saxs_computation/0k/10kz/10kz.dat

;N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors ;

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction