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9qq3

Crystal structure of human carbonic anhydrase VII in complex with a benzenesufonamide derivative containing the duloxetine moiety

Method: X-RAY DIFFRACTION D_max: 59.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qq3
deposition_date	2025-03-31
last_revision	2026-04-15
title	Crystal structure of human carbonic anhydrase VII in complex with a benzenesufonamide derivative containing the duloxetine moiety
keywords	Duloxetine, Neuropathic pain, Carbonic Anhydrase VII, LYASE; LYASE
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	18.42 Å
rg_electron	17.38 Å
i0	29206300.00
molecular_weight	27735.0 kDa
excluded_volume	26788 Å³
envelope_volume	41341 Å³
shell_volume	19300 Å³
envelope_diameter	62.2 Å
shell_rg	24.25 Å
envelope_rg	17.79 Å
shape_rg	17.35 Å
total_rg	18.17 Å
total_atoms	2099
n_residues	259
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	59.4 Å
rg_real	18.29 Å
rg_real_error	0.31 Å
i0_real	2.9210e+07
i0_real_error	3.6860e+05
rg_reciprocal	18.31 Å
i0_reciprocal	29210000.0000
total_estimate	0.8038
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	23.6 Å
skewness	0.128
kurtosis	-0.389
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	5872000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.818; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Carbonic anhydrase 7
formula_weight	30925.7 kDa
ec_number	4.2.1.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2289

MGMTGHHGWGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEHPSMNRLTDALYMVRFKGTKAQFSCFNPKSLLPASRHYWTYPGSLTTPPLSESVTWIVLREPISISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGRVVKASFRALEHHHHHH

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	[4-[(4-sulfamoylphenyl)carbamothioylamino]phenyl] ~{N}-methyl-~{N}-[(3~{S})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]carbamate
formula_weight	646.8 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	157

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6. Citations (1)

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length_a	66.455 Å
length_b	89.671 Å
length_c	44.442 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	1.600 Å
resolution_low	44.480 Å
r_factor	0.1889
r_work	0.1867
r_free	0.2239

fit	/app/data/saxs_computation/qq/9qq3/9qq3.fit
pddf	/app/data/pr_computation/qq/9qq3/9qq3.pr.out
profile	/app/data/saxs_computation/qq/9qq3/9qq3.dat

Crystal structure of human carbonic anhydrase VII in complex with a benzenesufonamide derivative containing the duloxetine moiety

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