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9z2c

KHK Bound to GS-1291269

Method: X-RAY DIFFRACTION D_max: 106.3 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9z2c
deposition_date	2025-11-04
title	KHK Bound to GS-1291269
keywords	Inhibitor, Fructose, Metabolism, Phosphorylation, TRANSFERASE, 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	29.26 Å
rg_electron	29.10 Å
i0	138919000.00
molecular_weight	61296.0 kDa
excluded_volume	58554 Å³
envelope_volume	100040 Å³
shell_volume	30100 Å³
envelope_diameter	103.3 Å
shell_rg	34.94 Å
envelope_rg	29.10 Å
shape_rg	29.14 Å
total_rg	29.43 Å
total_atoms	4628
n_residues	598
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	106.3 Å
rg_real	29.46 Å
rg_real_error	1.09 Å
i0_real	1.3890e+08
i0_real_error	2.4950e+06
rg_reciprocal	29.38 Å
i0_reciprocal	138900000.0000
total_estimate	0.7197
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	27.6 Å
skewness	0.505
kurtosis	-0.459
angular_range	— – 0.2700 Å⁻¹
current_alpha	0.0000
highest_alpha	28360000.0000
n_real_points	55
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.544; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.719; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Ketohexokinase
formula_weight	34076.6 kDa
ec_number	2.7.1.3
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4921

MGSSHHHHHHSSGLVPRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	;3-amino-3-(4-{7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}phenyl)-1lambda~6~-thietane-1,1-dione ;
formula_weight	474.4 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	beta-D-fructofuranose
formula_weight	180.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	271

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6. Citations (1)

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length_a	81.879 Å
length_b	82.777 Å
length_c	143.903 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	orthorhombic

resolution	2.020 Å
resolution_low	45.260 Å
r_factor	0.2095
r_work	0.2084
r_free	0.2306

fit	/app/data/saxs_computation/z2/9z2c/9z2c.fit
pddf	/app/data/pr_computation/z2/9z2c/9z2c.pr.out
profile	/app/data/saxs_computation/z2/9z2c/9z2c.dat

KHK Bound to GS-1291269

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