← Back to search

9qq2

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

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

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	9qq2
deposition_date	2025-03-31
last_revision	2026-04-15
title	Crystal structure of human carbonic anhydrase VII in complex with a benzenesulfonamide derivative containing the duloxetine moiety.
keywords	Protein-inhibitor complex, Duloxetine, Neuropathic pain, Carbonic Anhydrase VII, LYASE; LYASE
method	X-RAY DIFFRACTION

▼

Download Data

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

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	18.41 Å
rg_electron	17.39 Å
i0	28916000.00
molecular_weight	27617.0 kDa
excluded_volume	26668 Å³
envelope_volume	41188 Å³
shell_volume	19231 Å³
envelope_diameter	62.3 Å
shell_rg	24.20 Å
envelope_rg	17.79 Å
shape_rg	17.36 Å
total_rg	18.16 Å
total_atoms	2090
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

▼

3. P(r) Analysis (GNOM)

dmax	59.4 Å
rg_real	18.28 Å
rg_real_error	0.30 Å
i0_real	2.8920e+07
i0_real_error	3.3580e+05
rg_reciprocal	18.30 Å
i0_reciprocal	28920000.0000
total_estimate	0.6325
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	23.6 Å
skewness	0.127
kurtosis	-0.392
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	5796000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.817; Stabil: 0.999; Sysdev: 0.259; Positv: 1.000; Valcen: 0.993; Smooth: 0.000

▶

4. Crystallography & Experiment

▶

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	2310

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	nat
entity_count	1

Entity 3 non-polymer

description	1-methyl-1-[(3~{S})-3-naphthalen-1-yloxy-3-thiophen-2-yl-propyl]-3-[(4-sulfamoylphenyl)methyl]thiourea
formula_weight	525.7 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	198

▶

6. Citations (1)

▶

length_a	66.656 Å
length_b	89.866 Å
length_c	44.409 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	1.350 Å
resolution_low	44.400 Å
r_factor	0.1543
r_work	0.1532
r_free	0.1891

fit	/app/data/saxs_computation/qq/9qq2/9qq2.fit
pddf	/app/data/pr_computation/qq/9qq2/9qq2.pr.out
profile	/app/data/saxs_computation/qq/9qq2/9qq2.dat

Crystal structure of human carbonic anhydrase VII in complex with a benzenesulfonamide 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