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9ray

;Crystal structure of human carbonic anhydrase I in complex with N-benzyl-2-(2-chloro-N-(3-chloro-4-methoxyphenyl)acetamido)-2-(4-sulfamoylphenyl)acetamide ;

Method: X-RAY DIFFRACTION D_max: 58.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9ray
deposition_date	2025-05-21
last_revision	2026-04-01
title	;Crystal structure of human carbonic anhydrase I in complex with N-benzyl-2-(2-chloro-N-(3-chloro-4-methoxyphenyl)acetamido)-2-(4-sulfamoylphenyl)acetamide ;
keywords	human carbonic anhydrase 2; sulfonamide, metalloenzyme, inhibitor, 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	18.33 Å
rg_electron	17.27 Å
i0	28165500.00
molecular_weight	27501.0 kDa
excluded_volume	26730 Å³
envelope_volume	41046 Å³
shell_volume	19229 Å³
envelope_diameter	59.2 Å
shell_rg	24.12 Å
envelope_rg	17.69 Å
shape_rg	17.25 Å
total_rg	18.05 Å
total_atoms	2089
n_residues	258
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	58.3 Å
rg_real	18.20 Å
rg_real_error	0.29 Å
i0_real	2.8170e+07
i0_real_error	3.6530e+05
rg_reciprocal	18.22 Å
i0_reciprocal	28170000.0000
total_estimate	0.8897
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.6 Å
skewness	0.104
kurtosis	-0.452
angular_range	— – 0.4350 Å⁻¹
current_alpha	0.0000
highest_alpha	5324000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.861; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.993

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Carbonic anhydrase 2
formula_weight	29289.1 kDa
ec_number	4.2.1.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	AAA
atom_count	2338

MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK

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	N-benzyl-2-(2-chloro-N-(3-chloro-4-methoxyphenyl)acetamido)-2-(4-sulfamoylphenyl)acetamide
formula_weight	536.4 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	218

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6. Citations (1)

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length_a	42.460 Å
length_b	41.650 Å
length_c	72.430 Å
angle_alpha	90.00 °
angle_beta	104.42 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.310 Å
resolution_low	41.156 Å
r_factor	—
r_work	0.1984
r_free	0.2227

fit	/app/data/saxs_computation/ra/9ray/9ray.fit
pddf	/app/data/pr_computation/ra/9ray/9ray.pr.out
profile	/app/data/saxs_computation/ra/9ray/9ray.dat

;Crystal structure of human carbonic anhydrase I in complex with N-benzyl-2-(2-chloro-N-(3-chloro-4-methoxyphenyl)acetamido)-2-(4-sulfamoylphenyl)acetamide ;

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