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10mw

;N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors compound 25 ((3'R)-1'-{(1P)-5-amino-1-[2-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one) ;

Method: X-RAY DIFFRACTION D_max: 59.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	10mw
deposition_date	2026-01-28
title	;N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors compound 25 ((3'R)-1'-{(1P)-5-amino-1-[2-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one) ;
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	18.08 Å
rg_electron	16.82 Å
i0	13290800.00
molecular_weight	27204.0 kDa
excluded_volume	33982 Å³
envelope_volume	38867 Å³
shell_volume	18630 Å³
envelope_diameter	59.0 Å
shell_rg	23.70 Å
envelope_rg	17.30 Å
shape_rg	16.89 Å
total_rg	17.68 Å
total_atoms	3769
n_residues	233
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	59.0 Å
rg_real	17.94 Å
rg_real_error	0.33 Å
i0_real	1.3290e+07
i0_real_error	1.6490e+05
rg_reciprocal	17.96 Å
i0_reciprocal	13290000.0000
total_estimate	0.7995
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	23.9 Å
skewness	0.141
kurtosis	-0.400
angular_range	— – 0.4400 Å⁻¹
current_alpha	0.0000
highest_alpha	4959000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.804; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Plasma kallikrein
formula_weight	30881.8 kDa
ec_number	3.4.21.34
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3939

KREAEANTGDNSVSTTKTSTRIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLNYTEFQKPISLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSDGKAQMQSPAHHHHHH

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Komagataella pastoris

Entity 2 non-polymer

description	2-(N-MORPHOLINO)-ETHANESULFONIC ACID
formula_weight	195.2 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	;(3'R)-1'-{(1P)-5-amino-1-[2-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one ;
formula_weight	539.9 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	170

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6. Citations (1)

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length_a	65.527 Å
length_b	77.977 Å
length_c	47.568 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 2
int_tables_number	18
crystal_system	orthorhombic

resolution	1.620 Å
resolution_low	47.570 Å
r_factor	0.2100
r_work	0.2090
r_free	0.2340

fit	/app/data/saxs_computation/0m/10mw/10mw.fit
pddf	/app/data/pr_computation/0m/10mw/10mw.pr.out
profile	/app/data/saxs_computation/0m/10mw/10mw.dat

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