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1cps

STRUCTURAL COMPARISON OF SULFODIIMINE AND SULFONAMIDE INHIBITORS IN THEIR COMPLEXES WITH ZINC ENZYMES

Method: X-RAY DIFFRACTION D_max: 60.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cps
deposition_date	1992-02-18
title	STRUCTURAL COMPARISON OF SULFODIIMINE AND SULFONAMIDE INHIBITORS IN THEIR COMPLEXES WITH ZINC ENZYMES
keywords	HYDROLASE(C-TERMINAL PEPTIDASE); HYDROLASE(C-TERMINAL PEPTIDASE)
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	19.33 Å
rg_electron	18.00 Å
i0	20120800.00
molecular_weight	34697.0 kDa
excluded_volume	43509 Å³
envelope_volume	46853 Å³
shell_volume	21038 Å³
envelope_diameter	61.7 Å
shell_rg	25.07 Å
envelope_rg	18.29 Å
shape_rg	17.96 Å
total_rg	19.04 Å
total_atoms	2453
n_residues	307
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	60.6 Å
rg_real	19.17 Å
rg_real_error	0.25 Å
i0_real	2.0120e+07
i0_real_error	2.3940e+05
rg_reciprocal	19.19 Å
i0_reciprocal	20120000.0000
total_estimate	0.8914
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.4 Å
skewness	0.071
kurtosis	-0.451
angular_range	— – 0.4100 Å⁻¹
current_alpha	0.0000
highest_alpha	7384000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.865; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.999

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	CARBOXYPEPTIDASE A
formula_weight	34442.5 kDa
ec_number	3.4.17.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2575

ARSTNTFNYATYHTLDEIYDFMDLLVAEHPQLVSKLQIGRSYEGRPIYVLKFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTENYGQNPSFTAILDSMDIFLEIVTNPNGFAFTHSENRLWRKTRSVTSSSLCVGVDANRNWDAGFGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKNHGNFKAFLSIHSYSQLLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQASGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTIMEHTVNN

Source

organism	Bos taurus
common_name	cattle
ncbi_taxonomy_id	9913

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE
formula_weight	240.3 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	122

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6. Citations (1)

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length_a	51.700 Å
length_b	60.400 Å
length_c	47.200 Å
angle_alpha	90.00 °
angle_beta	97.40 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.250 Å
resolution_low	— Å
r_factor	0.1740
r_work	—
r_free	—

fit	/app/data/saxs_computation/cp/1cps/1cps.fit
pddf	/app/data/pr_computation/cp/1cps/1cps.pr.out
profile	/app/data/saxs_computation/cp/1cps/1cps.dat