← Back to search

9z2b

KHK Bound to Compound 18

Method: X-RAY DIFFRACTION D_max: 100.3 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	9z2b
deposition_date	2025-11-04
title	KHK Bound to Compound 18
keywords	Inhibitor, Fructose, Metabolism, Phosphorylation, TRANSFERASE, TRANSFERASE-TRANSFERASE INHIBITOR complex; TRANSFERASE/TRANSFERASE INHIBITOR
method	X-RAY DIFFRACTION

▼

Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	29.28 Å
rg_electron	29.15 Å
i0	141432000.00
molecular_weight	61512.0 kDa
excluded_volume	58581 Å³
envelope_volume	99802 Å³
shell_volume	30078 Å³
envelope_diameter	101.1 Å
shell_rg	34.87 Å
envelope_rg	29.05 Å
shape_rg	29.20 Å
total_rg	29.45 Å
total_atoms	4635
n_residues	597
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

▼

3. P(r) Analysis (GNOM)

dmax	100.3 Å
rg_real	29.48 Å
rg_real_error	1.07 Å
i0_real	1.4140e+08
i0_real_error	2.2650e+06
rg_reciprocal	29.40 Å
i0_reciprocal	141400000.0000
total_estimate	0.7448
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	27.9 Å
skewness	0.501
kurtosis	-0.471
angular_range	— – 0.2700 Å⁻¹
current_alpha	0.0000
highest_alpha	27840000.0000
n_real_points	55
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.626; Stabil: 0.986; Sysdev: 1.000; Positv: 1.000; Valcen: 0.841; Smooth: 0.000

▶

4. Crystallography & Experiment

▶

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	4777

MGSSHHHHHHSSGLVPRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	(2S,3R)-1-{4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl}-2-methylazetidin-3-ol
formula_weight	388.4 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	7

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	142

▶

6. Citations (1)

▶

length_a	82.751 Å
length_b	86.037 Å
length_c	136.179 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	2.110 Å
resolution_low	43.020 Å
r_factor	0.2156
r_work	0.2137
r_free	0.2500

fit	/app/data/saxs_computation/z2/9z2b/9z2b.fit
pddf	/app/data/pr_computation/z2/9z2b/9z2b.pr.out
profile	/app/data/saxs_computation/z2/9z2b/9z2b.dat

KHK Bound to Compound 18

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