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9ylh

Human p38 ALPHA MAPK:MW01-8-105SRM N,N-Dimethyl-6-phenyl-5-(4-pyridinyl)-3-pyridazinamine inhibitor complex

Method: X-RAY DIFFRACTION D_max: 73.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9ylh
deposition_date	2025-10-08
last_revision	2025-11-19
title	Human p38 ALPHA MAPK:MW01-8-105SRM N,N-Dimethyl-6-phenyl-5-(4-pyridinyl)-3-pyridazinamine inhibitor complex
keywords	;SERINE/THREONINE-PROTEIN KINASE, PROTEIN KINASE DOMAIN, TRANSFERASE, ATP BINDING, PHOSPHORYLATION, CYTOSOL, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX ;; TRANSFERASE/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	22.53 Å
rg_electron	21.76 Å
i0	49376800.00
molecular_weight	36757.0 kDa
excluded_volume	35711 Å³
envelope_volume	60080 Å³
shell_volume	23273 Å³
envelope_diameter	72.3 Å
shell_rg	28.39 Å
envelope_rg	21.81 Å
shape_rg	21.74 Å
total_rg	22.43 Å
total_atoms	2784
n_residues	337
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	73.2 Å
rg_real	22.49 Å
rg_real_error	0.52 Å
i0_real	4.9380e+07
i0_real_error	7.1200e+05
rg_reciprocal	22.50 Å
i0_reciprocal	49380000.0000
total_estimate	0.8944
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	71.0 Å
skewness	0.315
kurtosis	-0.337
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	8001000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.878; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.993

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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	41499.3 kDa
ec_number	2.7.11.24
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2868

MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES

Source

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

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

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

Entity 4 non-polymer

description	N,N-dimethyl-6-phenyl-5-(pyridin-4-yl)pyridazin-3-amine
formula_weight	276.3 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	64

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6. Citations (1)

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length_a	65.890 Å
length_b	74.849 Å
length_c	77.929 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	2.020 Å
resolution_low	38.960 Å
r_factor	0.2133
r_work	0.2118
r_free	0.2387

fit	/app/data/saxs_computation/yl/9ylh/9ylh.fit
pddf	/app/data/pr_computation/yl/9ylh/9ylh.pr.out
profile	/app/data/saxs_computation/yl/9ylh/9ylh.dat