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9tye

Crystal structure of a phosphocoumarin derivative in complex with human carbonic anhydrase II

Method: X-RAY DIFFRACTION D_max: 57.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9tye
deposition_date	2026-01-18
title	Crystal structure of a phosphocoumarin derivative in complex with human carbonic anhydrase II
keywords	Inhibitor, phosphocoumarin, carbonic anhydrase, complex, 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	18.29 Å
rg_electron	17.24 Å
i0	27298800.00
molecular_weight	27089.0 kDa
excluded_volume	26317 Å³
envelope_volume	40492 Å³
shell_volume	19055 Å³
envelope_diameter	59.1 Å
shell_rg	24.06 Å
envelope_rg	17.60 Å
shape_rg	17.22 Å
total_rg	18.02 Å
total_atoms	2060
n_residues	256
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	57.7 Å
rg_real	18.15 Å
rg_real_error	0.23 Å
i0_real	2.7300e+07
i0_real_error	2.9810e+05
rg_reciprocal	18.18 Å
i0_reciprocal	27300000.0000
total_estimate	0.8911
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.4 Å
skewness	0.098
kurtosis	-0.455
angular_range	— – 0.4350 Å⁻¹
current_alpha	0.0001
highest_alpha	4651000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.872; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.981

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

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	A
atom_count	2185

MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK

Source

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

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	nat
entity_count	1

Entity 3 non-polymer

description	7-methoxy-2-oxidanyl-3,4-dihydro-1,2$l^{5}-benzoxaphosphinine 2-oxide
formula_weight	212.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	97

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6. Citations (1)

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length_a	42.472 Å
length_b	41.509 Å
length_c	72.008 Å
angle_alpha	90.00 °
angle_beta	104.23 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.650 Å
resolution_low	41.200 Å
r_factor	0.1529
r_work	0.1517
r_free	0.1718

fit	/app/data/saxs_computation/ty/9tye/9tye.fit
pddf	/app/data/pr_computation/ty/9tye/9tye.pr.out
profile	/app/data/saxs_computation/ty/9tye/9tye.dat