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10pi

JAK1 kinase (JH1 domain) in complex with povorcitinib

Method: X-RAY DIFFRACTION D_max: 95.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	10pi
deposition_date	2026-01-30
last_revision	2026-06-10
title	JAK1 kinase (JH1 domain) in complex with povorcitinib
keywords	Inhibitor, Kinase, Complex, TRANSFERASE; TRANSFERASE
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	29.03 Å
rg_electron	28.36 Å
i0	143625000.00
molecular_weight	63362.0 kDa
excluded_volume	61224 Å³
envelope_volume	108020 Å³
shell_volume	32070 Å³
envelope_diameter	101.9 Å
shell_rg	35.25 Å
envelope_rg	28.42 Å
shape_rg	28.31 Å
total_rg	28.95 Å
total_atoms	4785
n_residues	575
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	95.9 Å
rg_real	29.04 Å
rg_real_error	0.75 Å
i0_real	1.4360e+08
i0_real_error	2.3110e+06
rg_reciprocal	29.04 Å
i0_reciprocal	143600000.0000
total_estimate	0.8924
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	31.4 Å
skewness	0.320
kurtosis	-0.496
angular_range	— – 0.2750 Å⁻¹
current_alpha	0.0000
highest_alpha	20130000.0000
n_real_points	56
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.893; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.939; Smooth: 0.979

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Tyrosine-protein kinase JAK1
formula_weight	34216.2 kDa
ec_number	2.7.10.2
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5744

XMDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPESGGNHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLKHHHHHH

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	19

Entity 3 non-polymer

description	;4-{3-(cyanomethyl)-3-[(4M)-3',5'-dimethyl-1H,1'H-[4,4'-bipyrazol]-1-yl]azetidin-1-yl}-2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide ;
formula_weight	507.5 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	nat
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	798

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6. Citations (1)

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length_a	176.897 Å
length_b	49.489 Å
length_c	85.807 Å
angle_alpha	90.00 °
angle_beta	118.43 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.540 Å
resolution_low	29.340 Å
r_factor	0.1798
r_work	0.1780
r_free	0.2119

fit	/app/data/saxs_computation/0p/10pi/10pi.fit
pddf	/app/data/pr_computation/0p/10pi/10pi.pr.out
profile	/app/data/saxs_computation/0p/10pi/10pi.dat