BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 26933

Title: Backbone assignment of unlinked NS2B-NS3 Protease of Zika Virus in complex with acetyl-lysine-arginine aldehyde   PubMed: 28689970

Deposition date: 2016-11-04 Original release date: 2017-07-17

Authors: Li, Yan; Zhang, Zhenzhen; Phoo, Wint Wint; Loh, Ying Ru; Wang, Wei Ling; Chen, Ming Wei; Liu, Shuang; Hung, Alvin; Keller, Thomas H; Luo, Dahai; Kang, CongBao

Citation: Li, Yan; Zhang, Zhenzhen; Phoo, Wint Wint; Loh, Ying Ru; Wang, Weiling; Liu, Shuang; Chen, Ming Wei; Hung, Alvin; Keller, Thomas; Luo, Dahai; Kang, CongBao. "Structural Dynamics of Zika Virus NS2B-NS3 Protease Binding to Dipeptide Inhibitors"  Structure 2126, 30186-30187 (2017).

Assembly members:
NS2B_fragment, polymer, 73 residues, Formula weight is not available
NS3_fragment, polymer, 178 residues, Formula weight is not available
entity_7HS, non-polymer, 328.411 Da.

Natural source:   Common Name: Zika virus   Taxonomy ID: 64320   Superkingdom: Viruses   Kingdom: not available   Genus/species: Zika virus

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

Entity Sequences (FASTA):
NS2B_fragment: MGSSHHHHHHSSGLVPRGSH MTGKSVDMYIERAGDITWEK DAEVTGNSPRLDVALDESGD FSLVEEDGPPMRE
NS3_fragment: GSGALWDVPAPKEVKKGETT DGVYRVMTRKLLGSTQVGVG VMQEGVFHTMWHVTKGAALR SGEGRLDPYWGDVKQDLVSY CGPWKLDAAWDGLSEVQLLA VPPGERAKNIQTLPGIFKTK DGDIGAVALDYPAGTSGSPI LDKCGRVIGLYGNGVVIKNG SYVSAITQGKREEETPVE

Data sets:
Data typeCount
13C chemical shifts592
15N chemical shifts191
1H chemical shifts191

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1NS2B fragment (45-96)1
2NS3 fragment (1-177)2
3acetyl-lysine-arginine aldehyde3

Entities:

Entity 1, NS2B fragment (45-96) 73 residues - Formula weight is not available

1   METGLYSERSERHISHISHISHISHISHIS
2   SERSERGLYLEUVALPROARGGLYSERHIS
3   METTHRGLYLYSSERVALASPMETTYRILE
4   GLUARGALAGLYASPILETHRTRPGLULYS
5   ASPALAGLUVALTHRGLYASNSERPROARG
6   LEUASPVALALALEUASPGLUSERGLYASP
7   PHESERLEUVALGLUGLUASPGLYPROPRO
8   METARGGLU

Entity 2, NS3 fragment (1-177) 178 residues - Formula weight is not available

1   GLYSERGLYALALEUTRPASPVALPROALA
2   PROLYSGLUVALLYSLYSGLYGLUTHRTHR
3   ASPGLYVALTYRARGVALMETTHRARGLYS
4   LEULEUGLYSERTHRGLNVALGLYVALGLY
5   VALMETGLNGLUGLYVALPHEHISTHRMET
6   TRPHISVALTHRLYSGLYALAALALEUARG
7   SERGLYGLUGLYARGLEUASPPROTYRTRP
8   GLYASPVALLYSGLNASPLEUVALSERTYR
9   CYSGLYPROTRPLYSLEUASPALAALATRP
10   ASPGLYLEUSERGLUVALGLNLEULEUALA
11   VALPROPROGLYGLUARGALALYSASNILE
12   GLNTHRLEUPROGLYILEPHELYSTHRLYS
13   ASPGLYASPILEGLYALAVALALALEUASP
14   TYRPROALAGLYTHRSERGLYSERPROILE
15   LEUASPLYSCYSGLYARGVALILEGLYLEU
16   TYRGLYASNGLYVALVALILELYSASNGLY
17   SERTYRVALSERALAILETHRGLNGLYLYS
18   ARGGLUGLUGLUTHRPROVALGLU

Entity 3, acetyl-lysine-arginine aldehyde - C14 H28 N6 O3 - 328.411 Da.

1   7HS

Samples:

sample_1: NS2B_fragment, [U-13C; U-15N; U-2H], 0.8 mM; NS3_fragment, [U-13C; U-15N; U-2H], 0.8 mM; HEPES 20 mM; sodium chloride 150 mM; DTT 1 mM

sample_conditions_1: ionic strength: 170 mM; pH: 7.3; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CACBsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1

Software:

NMRPipe, Bruker Biospin, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax, Johnson, One Moon Scientific, Keller and Wuthrich - chemical shift assignment, processing

NMR spectrometers:

  • Bruker Avance 700 MHz

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