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9u64

Crystal structure of human glutaminyl cyclase in complex with Inhibitor CL21

Method: X-RAY DIFFRACTION D_max: 61.6 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9u64
deposition_date	2025-03-22
last_revision	2026-03-25
title	Crystal structure of human glutaminyl cyclase in complex with Inhibitor CL21
keywords	QPCT, sQC, human glutaminyl cyclase, complex, 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	20.36 Å
rg_electron	19.32 Å
i0	46611300.00
molecular_weight	35689.0 kDa
excluded_volume	34608 Å³
envelope_volume	55767 Å³
shell_volume	23351 Å³
envelope_diameter	69.0 Å
shell_rg	26.69 Å
envelope_rg	19.63 Å
shape_rg	19.31 Å
total_rg	20.06 Å
total_atoms	2705
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	61.6 Å
rg_real	20.24 Å
rg_real_error	0.09 Å
i0_real	4.5070e+07
i0_real_error	4.6440e+05
rg_reciprocal	20.25 Å
i0_reciprocal	46610000.0000
total_estimate	0.7040
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	26.4 Å
skewness	0.170
kurtosis	-0.341
angular_range	— – 0.3900 Å⁻¹
current_alpha	9.1210
highest_alpha	15680000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.920; Stabil: 0.920; Sysdev: 0.000; Positv: 1.000; Valcen: 0.979; Smooth: 0.670

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	Glutaminyl-peptide cyclotransferase
formula_weight	40924.4 kDa
ec_number	2.3.2.5
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3035

MAGGRHRRVVGTLHLLLLVAALPWASRGVSPSASAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPGSYAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSFSNIISTLNPTAKRHLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLKTVSDSKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQLHGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHSLEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEENLDESTIDNLNKILQVFVLEYLHL

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	3-(2,4-dimethoxyphenyl)-6-[(5-methylimidazol-1-yl)methyl]-1H-pyridin-2-one
formula_weight	325.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	3

Entity 5 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	4

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	299

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6. Citations (1)

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length_a	277.712 Å
length_b	277.712 Å
length_c	277.712 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	96

space_group	F 41 3 2
int_tables_number	210
crystal_system	—

resolution	2.266 Å
resolution_low	43.910 Å
r_factor	0.1796
r_work	0.1780
r_free	0.2099

fit	/app/data/saxs_computation/u6/9u64/9u64.fit
pddf	/app/data/pr_computation/u6/9u64/9u64.pr.out
profile	/app/data/saxs_computation/u6/9u64/9u64.dat