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1c8m

;REFINED CRYSTAL STRUCTURE OF HUMAN RHINOVIRUS 16 COMPLEXED WITH VP63843 (PLECONARIL), AN ANTI-PICORNAVIRAL DRUG CURRENTLY IN CLINICAL TRIALS ;

Method: X-RAY DIFFRACTION D_max: 93.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c8m
deposition_date	2000-05-26
title	;REFINED CRYSTAL STRUCTURE OF HUMAN RHINOVIRUS 16 COMPLEXED WITH VP63843 (PLECONARIL), AN ANTI-PICORNAVIRAL DRUG CURRENTLY IN CLINICAL TRIALS ;
keywords	RHINOVIRUS COAT PROTEIN, HUMAN RHINOVIRUS 16, ANTIVIRAL COMPOUND, DRUG, WIN COMPOUND, Icosahedral virus, Virus; VIRUS
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	29.54 Å
rg_electron	28.62 Å
i0	130962000.00
molecular_weight	90052.0 kDa
excluded_volume	112340 Å³
envelope_volume	138910 Å³
shell_volume	39466 Å³
envelope_diameter	101.0 Å
shell_rg	36.66 Å
envelope_rg	29.25 Å
shape_rg	28.60 Å
total_rg	29.42 Å
total_atoms	6338
n_residues	804
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	93.9 Å
rg_real	29.47 Å
rg_real_error	0.66 Å
i0_real	1.3100e+08
i0_real_error	1.9060e+06
rg_reciprocal	29.50 Å
i0_reciprocal	131000000.0000
total_estimate	0.8953
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	34.8 Å
skewness	0.295
kurtosis	-0.335
angular_range	— – 0.2700 Å⁻¹
current_alpha	0.0000
highest_alpha	27420000.0000
n_real_points	55
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.910; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.909

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	HUMAN RHINOVIRUS 16 COAT PROTEIN
formula_weight	32501.4 kDa
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	1
atom_count	6820

NPVERYVDEVLNEVLVVPNINQSHPTTSNAAPVLDAAETGHTNKIQPEDTIETRYVQSSQTLDEMSVESFLGRSGCIHESVLDIVDNYNDQSFTKWNINLQEMAQIRRKFEMFTYARFDSEITMVPSVAAKDGHIGHIVMQYMYVPPGAPIPTTRDDYAWQSGTNASVFWQHGQPFPRFSLPFLSIASAYYMFYDGYDGDTYKSRYGTVVTNDMGTLCSRIVTSEQLHKVKVVTRIYHKAKHTKAWCPRPPRAVQYSHTHTTNYKLSSEVHNDVAIRPRTNLTTV

Entity 2 polymer

description	HUMAN RHINOVIRUS 16 COAT PROTEIN
formula_weight	28096.7 kDa
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	2

SDRIIQITRGDSTITSQDVANAVVGYGVWPHYLTPQDATAIDKPTQPDTSSNRFYTLDSKMWNSTSKGWWWKLPDALKDMGIFGENMFYHFLGRSGYTVHVQCNASKFHQGTLLVVMIPEHQLATVNKGNVNAGYKYTHPGEAGREVGTQVENEKQPSDDNWLNFDGTLLGNLLIFPHQFINLRSNNSATLIVPYVNAVPMDSMVRHNNWSLVIIPVCQLQSNNISNIVPITVSISPMCAEFSGARAKTVVQ

Entity 3 polymer

description	HUMAN RHINOVIRUS 16 COAT PROTEIN
formula_weight	26314.2 kDa
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	3

GLPVYVTPGSGQFMTTDDMQSPCALPWYHPTKEIFIPGEVKNLIEMCQVDTLIPINSTQSNIGNVSMYTVTLSPQTKLAEEIFAIKVDIASHPLATTLIGEIASYFTHWTGSLRFSFMFCGTANTTLKVLLAYTPPGIGKPRSRKEAMLGTHVVWDVGLQSTVSLVVPWISASQYRFTTPDTYSSAGYITCWYQTNFVVPPNTPNTAEMLCFVSGCKDFCLRMARDTDLHKQTGPITQ

Entity 4 polymer

description	HUMAN RHINOVIRUS 16 COAT PROTEIN
formula_weight	8268.0 kDa
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	4

GAQVSRQNVGTHSTQNMVSNGSSINYFNINYFKDAASSGASRLDFSQDPSKFTDPVKDVLEKGIPTLQSPSVEACGY

Entity 5 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE
formula_weight	381.3 kDa
src_method	syn
entity_count	1

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	482

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6. Citations (9)

THE REFINED STRUCTURE OF A PICORNAVIRUS INHIBITOR CURRENTLY IN CLINICAL TRIALS, WHEN COMPLEXED WITH HUMAN RHINOVIRUS 16

to be published

PRIMARY

ANALYSIS OF THREE STRUCTURALLY RELATED ANTIVIRAL COMPOUNDS IN COMPLEX WITH HUMAN RHINOVIRUS 16

Proc.Natl.Acad.Sci.USA (1999)

DOI: 10.1073/pnas.96.26.14730

The Refined Structure of Human Rhinovirus 16 at 2.15 A Resolution: Implications for the Viral Life Cycle

Structure (1997)

DOI: 10.1016/S0969-2126(97)00199-8

The Structure of Human Rhinovirus 16

Structure (1993)

Structure of a Human Rhinovirus Complexed with its Receptor Molecule

Proc.Natl.Acad.Sci.USA (1993)

A Comparison of the Anti-Rhinoviral Drug Binding Pocket in HRV14 and HRV1A

J.Mol.Biol. (1993)

DOI: 10.1006/jmbi.1993.1137

Crystal Structure of Human Rhinovirus Serotype 1A (HRV1A)

J.Mol.Biol. (1989)

The Site of Attachment in Human Rhinovirus 14 for Antiviral Agents that Inhibit Uncoating

Science (1986)

Structure of a Human Common Cold Virus and Functional Relationship to Other Picornaviruses

Nature (1985)

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length_a	360.300 Å
length_b	343.330 Å
length_c	332.630 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	120

space_group	P 2 21 21
int_tables_number	18
crystal_system	—

resolution	2.800 Å
resolution_low	20.000 Å
r_factor	0.2430
r_work	0.2190
r_free	0.2260

fit	/app/data/saxs_computation/c8/1c8m/1c8m.fit
pddf	/app/data/pr_computation/c8/1c8m/1c8m.pr.out
profile	/app/data/saxs_computation/c8/1c8m/1c8m.dat

;REFINED CRYSTAL STRUCTURE OF HUMAN RHINOVIRUS 16 COMPLEXED WITH VP63843 (PLECONARIL), AN ANTI-PICORNAVIRAL DRUG CURRENTLY IN CLINICAL TRIALS ;

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

5. Entities & Polymer Info (7)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 polymer

Polymer

Entity 4 polymer

Polymer

Entity 5 non-polymer

Entity 6 non-polymer

Entity 7 water

6. Citations (9)

7. Files & Curves (10)

Files (7)

Curves (3)