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9r27

Regorafenib in complex with p38alpha (MAPK14)

Method: X-RAY DIFFRACTION D_max: 73.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r27
deposition_date	2025-04-29
last_revision	2026-05-06
title	Regorafenib 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	22.48 Å
rg_electron	21.79 Å
i0	44805400.00
molecular_weight	35228.0 kDa
excluded_volume	34381 Å³
envelope_volume	56781 Å³
shell_volume	22143 Å³
envelope_diameter	73.8 Å
shell_rg	28.18 Å
envelope_rg	21.90 Å
shape_rg	21.78 Å
total_rg	22.43 Å
total_atoms	2675
n_residues	329
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	73.6 Å
rg_real	22.47 Å
rg_real_error	0.49 Å
i0_real	4.4810e+07
i0_real_error	6.0810e+05
rg_reciprocal	22.47 Å
i0_reciprocal	44810000.0000
total_estimate	0.8939
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.5 Å
skewness	0.344
kurtosis	-0.374
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	9491000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.877; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.992

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

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	2675

MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

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

Entity 3 non-polymer

description	4-[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluoranyl-phenoxy]-~{N}-methyl-pyridine-2-carboxamide
formula_weight	482.8 kDa
src_method	syn
entity_count	1

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6. Citations (1)

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length_a	66.810 Å
length_b	74.550 Å
length_c	77.820 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	2.600 Å
resolution_low	49.750 Å
r_factor	0.2118
r_work	0.2093
r_free	0.2573

fit	/app/data/saxs_computation/r2/9r27/9r27.fit
pddf	/app/data/pr_computation/r2/9r27/9r27.pr.out
profile	/app/data/saxs_computation/r2/9r27/9r27.dat

Regorafenib 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