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BMRB Entry 18863

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18863
MolProbity Validation Chart

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Title: The Solution Structure of Monomeric Hepatitis C Virus p7 Yields Potent Inhibitors of Virion Release   PubMed: 24022996

Deposition date: 2012-11-27 Original release date: 2013-08-26

Authors: Thompson, Gary; Kalverda, Arnout; Griffin, Steven; Foster, Toshana; Sthompson, G.; Kankanala, Jayakanth; Thompson, Joseph; Barker, Amy; Clarke, Dean; Noerenberg, Marko; Pearson, Arwen; Rowlands, David; Homans, Steve; Harris, Mark; Foster, Richard

Citation: Foster, Toshana; Thompson, Gary; Kalverda, Arnout; Kankanala, Jayakanth; Bentham, Matthew; Wetherill, Laura; Thompson, Joseph; Barker, Amy; Clarke, Dean; Noerenberg, Marko; Pearson, Arwen; Rowlands, David; Homans, Steven; Harris, Mark; Foster, Richard; Griffin, Stephen. "Structure-guided design affirms inhibitors of hepatitis C virus p7 as a viable class of antivirals targeting virion release."  Hepatology 59, 408-422 (2014).

Assembly members:
p7, polymer, 86 residues, 9058.5093 Da.

Natural source:   Common Name: Hepatitis C virus   Taxonomy ID: 11103   Superkingdom: Viruses   Kingdom: not available   Genus/species: Hepacivirus Hepatitis C virus

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
p7: GPLGSPEFAAMDYKDDDDKA LENLVVLNAASVAGAHGILS FLVFFCAAWYIKGRLAPGAA YAFYGVWPLLLLLLALPPRA YAAAAS

Data typeCount
13C chemical shifts278
15N chemical shifts78
1H chemical shifts412

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1p71

Entities:

Entity 1, p7 86 residues - 9058.5093 Da.

1   GLYPROLEUGLYSERPROGLUPHEALAALA
2   METASPTYRLYSASPASPASPASPLYSALA
3   LEUGLUASNLEUVALVALLEUASNALAALA
4   SERVALALAGLYALAHISGLYILELEUSER
5   PHELEUVALPHEPHECYSALAALATRPTYR
6   ILELYSGLYARGLEUALAPROGLYALAALA
7   TYRALAPHETYRGLYVALTRPPROLEULEU
8   LEULEULEULEUALALEUPROPROARGALA
9   TYRALAALAALAALASER

Samples:

methanol_H: p7 0.0005 ± 0.0001 mol/mol

methanol_CN: p7, [U-100% 13C; U-100% 15N], 0.0005 ± 0.0001 mol/mol

methanol_N: p7, [U-100% 15N], 0.0005 ± 0.0001 mol/mol

methanol_25c: ionic strength: 0.000 M; pH: 0.000; pressure: 1.000 atm; temperature: 298.000 K

Experiments:

NameSampleSample stateSample conditions
3D HNCAmethanol_CNisotropicmethanol_25c
2D 1H-15N HSQC/HMQCmethanol_CNisotropicmethanol_25c
3D HN(CO)CAmethanol_CNisotropicmethanol_25c
3D HNCACBmethanol_CNisotropicmethanol_25c
3D CBCA(CO)NHmethanol_CNisotropicmethanol_25c
3D HNCOmethanol_CNisotropicmethanol_25c
hCcacoNH (hC_cacoNH.relayed)methanol_CNisotropicmethanol_25c
3D H(CCO)NHmethanol_CNisotropicmethanol_25c
HNHA (H{[N]+[HA]})methanol_Nisotropicmethanol_25c
3D HCCH-COSYmethanol_CNisotropicmethanol_25c
hCCHtocsy (hC_CH.relayed)methanol_CNisotropicmethanol_25c
2D 1H-13C HSQC/HMQCmethanol_CNisotropicmethanol_25c
3D HCCH-TOCSYmethanol_CNisotropicmethanol_25c
2D 1H-1H TOCSYmethanol_Hisotropicmethanol_25c
2D 1H-1H NOESYmethanol_Hisotropicmethanol_25c
2D 1H-1H NOESYmethanol_Hisotropicmethanol_25c
hbCBcgcdHD (hbCBcgcdHD)methanol_CNisotropicmethanol_25c
2D 1H-13C HSQC/HMQCmethanol_CNisotropicmethanol_25c
13C_HSQC_HCcaro (H[C[caro]])methanol_CNisotropicmethanol_25c
3D 1H-15N NOESYmethanol_Nisotropicmethanol_25c
13C_HSQC_HCCAROmethanol_CNsolutionmethanol_25c
15N_HSQCmethanol_CNsolutionmethanol_25c
HNCAmethanol_CNsolutionmethanol_25c

Software:

ARIA v2.2u3, Nilges group, Institute Pasteur - structure calculation nOe assignment

AutoDep v4.3, PDBe - collection

CNS v1.1, CNS Developers - molecular synamics

ANALYSIS v2.2, CCPN - deposition

MEMBRANE_CS_ROSETTA-ARIA_2-2U3-CNS vany, Linge, O'Donoghue and Nilges - data analysis

Rosetta_3 v3, rosetta commons/ baker lab - structure calculation

TALOS v2007.068.09.0, bax group - secondary structure

CS-Rosetta v1.01, bax group - structure calculation

NMR spectrometers:

  • Varian UnityInova 600 MHz
  • Varian UnityInova 750 MHz
  • Varian UnityInova 500 MHz

Related Database Links:

UNP Q9WLK8_9HEPC
BMRB 25178 25181
PDB
DBJ BAA01583 BAA02756
EMBL CAH23571 CAH23600 CAK19390 CDU41873 CDU41874
GB AAC15722 AAC15723 AAC15724 AAC15725 AAC15726
SP O92972

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts