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1eub

SOLUTION STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED TO A POTENT NON-PEPTIDIC SULFONAMIDE INHIBITOR

Method: SOLUTION NMR D_max: 52.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1eub
deposition_date	2000-04-14
title	SOLUTION STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED TO A POTENT NON-PEPTIDIC SULFONAMIDE INHIBITOR
keywords	ALPHA HELIX, BETA SHEET, PROTEIN-INHIBITOR COMPLEX, HYDROLASE-HYDROLASE INHIBITOR COMPLEX; HYDROLASE/HYDROLASE INHIBITOR
method	SOLUTION NMR

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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	15.52 Å
rg_electron	15.47 Å
i0	2144990000.00
molecular_weight	396240.0 kDa
excluded_volume	493480 Å³
envelope_volume	38838 Å³
shell_volume	18336 Å³
envelope_diameter	59.7 Å
shell_rg	24.24 Å
envelope_rg	18.20 Å
shape_rg	15.48 Å
total_rg	15.53 Å
total_atoms	53640
n_residues	3420
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	52.0 Å
rg_real	15.45 Å
rg_real_error	0.35 Å
i0_real	2.1450e+09
i0_real_error	2.7010e+07
rg_reciprocal	15.46 Å
i0_reciprocal	2145000000.0000
total_estimate	0.7880
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	19.8 Å
skewness	0.226
kurtosis	-0.132
angular_range	— – 0.5000 Å⁻¹
current_alpha	0.0000
highest_alpha	553300.0000
n_real_points	80
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.748; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	COLLAGENASE 3
formula_weight	19235.4 kDa
ec_number	3.4.24.-
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	53640

YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPN

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	2

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	HYDROXYAMINOVALINE
formula_weight	132.2 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	3-METHYLPYRIDINE
formula_weight	93.1 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	1-METHYLOXY-4-SULFONE-BENZENE
formula_weight	172.2 kDa
src_method	syn
entity_count	1

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6. Citations (1)

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length_a	1.000 Å
length_b	1.000 Å
length_c	1.000 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	1

space_group	P 1
int_tables_number	1
crystal_system	—

fit	/app/data/saxs_computation/eu/1eub/1eub.fit
pddf	/app/data/pr_computation/eu/1eub/1eub.pr.out
profile	/app/data/saxs_computation/eu/1eub/1eub.dat