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1b9t

;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: 63.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1b9t
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	INFLUENZA, NEURAMINIDASE, SIALIDASE, INHIBITOR, B/LEE/40, 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	20.56 Å
rg_electron	19.58 Å
i0	34528800.00
molecular_weight	44008.0 kDa
excluded_volume	54445 Å³
envelope_volume	60953 Å³
shell_volume	24757 Å³
envelope_diameter	64.7 Å
shell_rg	27.36 Å
envelope_rg	19.99 Å
shape_rg	19.57 Å
total_rg	20.51 Å
total_atoms	3079
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	63.8 Å
rg_real	20.40 Å
rg_real_error	0.25 Å
i0_real	3.4530e+07
i0_real_error	3.8970e+05
rg_reciprocal	20.43 Å
i0_reciprocal	34530000.0000
total_estimate	0.8967
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.8 Å
skewness	0.096
kurtosis	-0.474
angular_range	— – 0.3850 Å⁻¹
current_alpha	0.0000
highest_alpha	12950000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.891; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.980; Smooth: 0.999

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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	3191

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	1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE
formula_weight	322.3 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	112

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6. Citations (1)

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length_a	124.500 Å
length_b	124.500 Å
length_c	71.412 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	2.400 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.1950
r_free	0.2710

fit	/app/data/saxs_computation/b9/1b9t/1b9t.fit
pddf	/app/data/pr_computation/b9/1b9t/1b9t.pr.out
profile	/app/data/saxs_computation/b9/1b9t/1b9t.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