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9q5b

Crystal Structure of Human P38 alpha MAPK in Complex with MW01-21-114SRM

Method: X-RAY DIFFRACTION D_max: 72.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9q5b
deposition_date	2025-08-20
last_revision	2025-09-17
title	Crystal Structure of Human P38 alpha MAPK in Complex with MW01-21-114SRM
keywords	P38 alpha MAPK, MW01-25-195SRM, 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	22.54 Å
rg_electron	21.77 Å
i0	47094600.00
molecular_weight	36067.0 kDa
excluded_volume	35125 Å³
envelope_volume	58155 Å³
shell_volume	22527 Å³
envelope_diameter	73.7 Å
shell_rg	28.36 Å
envelope_rg	21.91 Å
shape_rg	21.75 Å
total_rg	22.44 Å
total_atoms	2735
n_residues	332
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	72.7 Å
rg_real	22.51 Å
rg_real_error	0.39 Å
i0_real	4.7090e+07
i0_real_error	5.9890e+05
rg_reciprocal	22.52 Å
i0_reciprocal	47090000.0000
total_estimate	0.8990
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.3 Å
skewness	0.324
kurtosis	-0.390
angular_range	— – 0.3500 Å⁻¹
current_alpha	0.0000
highest_alpha	9885000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.898; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.991

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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	41560.4 kDa
ec_number	2.7.11.24
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2929

SNASQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES

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	(3P)-6-chloro-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
formula_weight	317.8 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	155

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6. Citations (1)

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length_a	66.074 Å
length_b	74.800 Å
length_c	78.662 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	2.050 Å
resolution_low	28.210 Å
r_factor	0.1934
r_work	0.1910
r_free	0.2360

fit	/app/data/saxs_computation/q5/9q5b/9q5b.fit
pddf	/app/data/pr_computation/q5/9q5b/9q5b.pr.out
profile	/app/data/saxs_computation/q5/9q5b/9q5b.dat