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9yty

Human p38 ALPHA MAPK:MW01-7-081aSRM inhibitor complex

Method: X-RAY DIFFRACTION D_max: 72.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9yty
deposition_date	2025-10-21
last_revision	2025-11-05
title	Human p38 ALPHA MAPK:MW01-7-081aSRM inhibitor complex
keywords	;SERINE/THREONINE-PROTEIN KINASE, PROTEIN KINASE DOMAIN, TRANSFERASE, ATP BINDING, PHOSPHORYLATION, CYTOSOL, TRANSFERASE-Inhibitor complex ;; TRANSFERASE/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	22.78 Å
rg_electron	21.77 Å
i0	24693500.00
molecular_weight	39022.0 kDa
excluded_volume	49307 Å³
envelope_volume	58913 Å³
shell_volume	22781 Å³
envelope_diameter	72.9 Å
shell_rg	28.38 Å
envelope_rg	21.90 Å
shape_rg	21.76 Å
total_rg	22.67 Å
total_atoms	2752
n_residues	336
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	72.8 Å
rg_real	22.74 Å
rg_real_error	0.39 Å
i0_real	2.4690e+07
i0_real_error	3.0460e+05
rg_reciprocal	22.75 Å
i0_reciprocal	24690000.0000
total_estimate	0.8988
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.4 Å
skewness	0.307
kurtosis	-0.370
angular_range	— – 0.3500 Å⁻¹
current_alpha	0.0000
highest_alpha	6024000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.905; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.966

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Mitogen-activated protein kinase 14
formula_weight	41343.2 kDa
ec_number	2.7.11.24
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2853

MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE
formula_weight	239.2 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine
formula_weight	289.8 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	91

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6. Citations (1)

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length_a	65.640 Å
length_b	75.144 Å
length_c	78.237 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	—

resolution	2.250 Å
resolution_low	41.790 Å
r_factor	0.2107
r_work	0.2086
r_free	0.2541

fit	/app/data/saxs_computation/yt/9yty/9yty.fit
pddf	/app/data/pr_computation/yt/9yty/9yty.pr.out
profile	/app/data/saxs_computation/yt/9yty/9yty.dat