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1b9s

;NOVEL AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE MAKE SELECTIVE INTERACTIONS WITH CONSERVED RESIDUES AND WATER MOLECULES IN THE ACTIVE SITE ;

Method: X-RAY DIFFRACTION D_max: 61.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1b9s
deposition_date	1999-02-15
title	;NOVEL AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE MAKE SELECTIVE INTERACTIONS WITH CONSERVED RESIDUES AND WATER MOLECULES IN THE ACTIVE SITE ;
keywords	NEURAMINIDASE, SIALIDASE, INFLUENZA, HYDROLASE; HYDROLASE
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	20.48 Å
rg_electron	19.51 Å
i0	34115900.00
molecular_weight	43978.0 kDa
excluded_volume	54459 Å³
envelope_volume	60506 Å³
shell_volume	24652 Å³
envelope_diameter	65.2 Å
shell_rg	27.30 Å
envelope_rg	19.93 Å
shape_rg	19.50 Å
total_rg	20.42 Å
total_atoms	3077
n_residues	390
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	61.9 Å
rg_real	20.32 Å
rg_real_error	0.33 Å
i0_real	3.4120e+07
i0_real_error	3.3760e+05
rg_reciprocal	20.35 Å
i0_reciprocal	34120000.0000
total_estimate	0.7963
solution_quality	GOOD a GOOD solution
n_peaks	5
r_peak_primary	25.7 Å
skewness	0.085
kurtosis	-0.465
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	11560000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.813; Stabil: 0.977; Sysdev: 1.000; Positv: 1.000; Valcen: 0.978; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	PROTEIN (NEURAMINIDASE)
formula_weight	43460.3 kDa
ec_number	3.2.1.18
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3197

EPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVRYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL

Entity 2 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	man
entity_count	1

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID
formula_weight	292.3 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	120

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6. Citations (1)

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length_a	124.251 Å
length_b	124.251 Å
length_c	71.375 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 4 21 2
int_tables_number	90
crystal_system	—

resolution	2.500 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.1740
r_free	0.2510

fit	/app/data/saxs_computation/b9/1b9s/1b9s.fit
pddf	/app/data/pr_computation/b9/1b9s/1b9s.pr.out
profile	/app/data/saxs_computation/b9/1b9s/1b9s.dat

;NOVEL AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE MAKE SELECTIVE INTERACTIONS WITH CONSERVED RESIDUES AND WATER MOLECULES IN THE ACTIVE SITE ;

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