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9r25

Sorafenib in complex with p38alpha (MAPK14)

Method: X-RAY DIFFRACTION D_max: 74.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r25
deposition_date	2025-04-29
last_revision	2026-05-06
title	Sorafenib in complex with p38alpha (MAPK14)
keywords	Kinase, Inhibitor, Approved, Matched Molecular Pair, MMP, 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	22.88 Å
rg_electron	21.94 Å
i0	24155100.00
molecular_weight	38514.0 kDa
excluded_volume	48630 Å³
envelope_volume	58264 Å³
shell_volume	22534 Å³
envelope_diameter	74.1 Å
shell_rg	28.50 Å
envelope_rg	22.02 Å
shape_rg	21.93 Å
total_rg	22.84 Å
total_atoms	2716
n_residues	331
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	74.2 Å
rg_real	22.86 Å
rg_real_error	0.42 Å
i0_real	2.4160e+07
i0_real_error	3.1250e+05
rg_reciprocal	22.87 Å
i0_reciprocal	24160000.0000
total_estimate	0.8961
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.1 Å
skewness	0.334
kurtosis	-0.348
angular_range	— – 0.3450 Å⁻¹
current_alpha	0.0000
highest_alpha	5990000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.885; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.993

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

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	2947

MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE
formula_weight	464.8 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	octyl beta-D-glucopyranoside
formula_weight	292.4 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	221

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6. Citations (1)

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length_a	66.430 Å
length_b	75.080 Å
length_c	78.340 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	orthorhombic

resolution	1.800 Å
resolution_low	42.000 Å
r_factor	0.1827
r_work	0.1812
r_free	0.2099

fit	/app/data/saxs_computation/r2/9r25/9r25.fit
pddf	/app/data/pr_computation/r2/9r25/9r25.pr.out
profile	/app/data/saxs_computation/r2/9r25/9r25.dat

Sorafenib in complex with p38alpha (MAPK14)

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