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10qs

;N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors Compound 13 ((3'R)-1'-{5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one) ;

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

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	10qs
deposition_date	2026-02-02
title	;N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors Compound 13 ((3'R)-1'-{5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]-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	18.12 Å
rg_electron	16.86 Å
i0	13634800.00
molecular_weight	27542.0 kDa
excluded_volume	34386 Å³
envelope_volume	38719 Å³
shell_volume	18608 Å³
envelope_diameter	57.6 Å
shell_rg	23.65 Å
envelope_rg	17.24 Å
shape_rg	16.93 Å
total_rg	17.70 Å
total_atoms	3819
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	17.97 Å
rg_real_error	0.30 Å
i0_real	1.3630e+07
i0_real_error	1.5970e+05
rg_reciprocal	17.99 Å
i0_reciprocal	13630000.0000
total_estimate	0.6411
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	23.6 Å
skewness	0.131
kurtosis	-0.413
angular_range	— – 0.4400 Å⁻¹
current_alpha	0.0000
highest_alpha	4544000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.840; Stabil: 1.000; Sysdev: 0.275; Positv: 1.000; Valcen: 0.986; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Plasma kallikrein
formula_weight	30881.8 kDa
ec_number	3.4.21.34
mutation	C383S. C503S
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3937

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'-{5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one ;
formula_weight	489.9 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	106

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6. Citations (1)

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length_a	65.212 Å
length_b	74.503 Å
length_c	47.221 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	—

resolution	1.733 Å
resolution_low	49.070 Å
r_factor	0.2152
r_work	0.2129
r_free	0.2592

fit	/app/data/saxs_computation/0q/10qs/10qs.fit
pddf	/app/data/pr_computation/0q/10qs/10qs.pr.out
profile	/app/data/saxs_computation/0q/10qs/10qs.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