BMRB Entry 51149

Name: DENV2 S135A NS3pro/NS2B chemical shifts
Published: 2022-02-18

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51149

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

DENV2 S135A NS3pro/NS2B chemical shifts

Deposition date:

2021-10-21

Original release date:

2022-02-18

Authors:

Agback, Peter; Lesovoy, Dmitry; Han, Xiao; Sun, Renhua; Sandalova, Tatyana; Agback, Tatiana; Achour, Adnane; Orekhov, Vladislav

Citation:

Citation: Agback, Peter; Lesovoy, Dmitry; Han, Xiao; Sun, Renhua; Sandalova, Tatyana; Agback, Tatiana; Achour, Adnane; Orekhov, Vladislav. "1H, 13C and 15N resonance assignment of backbone and IVL-methyl side chain of the S135A mutant NS3pro/NS2B protein of Dengue II virus reveals unique secondary structure features in solution" Biomol. NMR Assignments 16, 135-145 (2022).
PubMed: 35149939

Assembly members:

Assembly members:
entity_1, polymer, 185 residues, Formula weight is not available
entity_2, polymer, 51 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Dengue virus 2 Taxonomy ID: 11051 Superkingdom: Viruses Kingdom: not available Genus/species: Flavivirus Dengue virus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: AGVLWDVPSPPPVGKAELED GAYRIKQKGILGYSQIGAGV YKEGTFHTMWHVTRGAVLMH KGKRIEPSWADVKKDLISYG GGWKLEGEWKEGEEVQVLAL EPGKNPRAVQTKPGLFKTNT GTIGAVSLDFSPGTAGSPIV DKKGKVVGLYGNGVVTRSGA YVSAIAQTEKSIEDNPEIED DIFRK
entity_2: HMLEADLELERAADVRWEEQ AEISGSSPILSITISEDGSM SIKNEEEEQTL

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	721
15N chemical shifts	216
1H chemical shifts	642

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	NS3pro	1
2	NS2B	2

Entities:

Entity 1, NS3pro 185 residues - Formula weight is not available

1

ALA

GLY

VAL

LEU

TRP

ASP

VAL

PRO

SER

PRO

2

PRO

VAL

GLY

LYS

ALA

GLU

LEU

GLU

ASP

3

GLY

ALA

TYR

ARG

ILE

LYS

GLN

LYS

GLY

ILE

4

LEU

GLY

TYR

SER

GLN

ILE

GLY

ALA

GLY

VAL

5

TYR

LYS

GLU

GLY

THR

PHE

HIS

THR

MET

TRP

6

HIS

VAL

THR

ARG

GLY

ALA

VAL

LEU

MET

HIS

7

LYS

GLY

LYS

ARG

ILE

GLU

PRO

SER

TRP

ALA

8

ASP

VAL

LYS

ASP

LEU

ILE

SER

TYR

GLY

9

GLY

TRP

LYS

LEU

GLU

GLY

GLU

TRP

LYS

10

GLU

GLY

GLU

VAL

GLN

VAL

LEU

ALA

LEU

11

GLU

PRO

GLY

LYS

ASN

PRO

ARG

ALA

VAL

GLN

12

THR

LYS

PRO

GLY

LEU

PHE

LYS

THR

ASN

THR

13

GLY

THR

ILE

GLY

ALA

VAL

SER

LEU

ASP

PHE

14

SER

PRO

GLY

THR

ALA

GLY

SER

PRO

ILE

VAL

15

ASP

LYS

GLY

LYS

VAL

GLY

LEU

TYR

16

GLY

ASN

GLY

VAL

THR

ARG

SER

GLY

ALA

17

TYR

VAL

SER

ALA

ILE

ALA

GLN

THR

GLU

LYS

18

SER

ILE

GLU

ASP

ASN

PRO

GLU

ILE

GLU

ASP

19

ASP

ILE

PHE

ARG

LYS

Entity 2, NS2B 51 residues - Formula weight is not available

1

HIS

MET

LEU

GLU

ALA

ASP

LEU

GLU

LEU

GLU

2

ARG

ALA

ASP

VAL

ARG

TRP

GLU

GLN

3

ALA

GLU

ILE

SER

GLY

SER

PRO

ILE

LEU

4

SER

ILE

THR

ILE

SER

GLU

ASP

GLY

SER

MET

5

SER

ILE

LYS

ASN

GLU

GLN

THR

6

LEU

Samples:

sample_1: NS3pro, [U-99% 13C; U-99% 15N], 0.8 mM; NS2B, [U-99% 13C; U-99% 15N], 0.8 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; NaN3 0.02%

sample_2: NS3pro, [U-100% 13C; U-100% 15N; U-80% 2H], 0.7 mM; NS2B, [U-100% 13C; U-100% 15N; U-80% 2H], 0.7 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; NaN3 0.02%

sample_3: NS3pro, [U-13C; U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val], 0.4 mM; NS2B, [U-13C; U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val], 0.4 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; NaN3 0.02%

sample_conditions_1: ionic strength: 0.125 M; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N TROSY	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_1
3D CBCANH	sample_2	isotropic	sample_conditions_1
HMCM(CGCB)CA	sample_3	isotropic	sample_conditions_1

Software:

TOPSPIN v3.5 - collection

CcpNMR - chemical shift assignment

NMRPipe - processing

NMR spectrometers:

Bruker AVANCE III 600 MHz
Bruker AVANCE III 800 MHz
Bruker AVANCE III 900 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks