BMRB Entry 19080

Name: Backbone assignment of an unlinked NS2B and NS3 protease complex of dengue virus 2
Published: 2013-06-04

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR19080

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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:

Backbone assignment of an unlinked NS2B and NS3 protease complex of dengue virus 2

Deposition date:

2013-03-07

Original release date:

2013-06-04

Authors:

Kim, Young Mee; Gayen, Shovanlal; Hwang, Qiwei; Chen, Angela; Kang, Congbao

Citation:

Citation: Kim, Young Mee; Gayen, Shovanlal; Kang, Congbao; Joy, Joma; Huang, Qiwei; Chen, Angela Shuyi; Wee, John Liang Kuan; Ang, Melgious Jin Yan; Lim, Huichang Annie; Hung, Alvin; Li, Rong; Noble, Christian; Lee, Le Tian; Yip, Andy; Wang, Qing-Yin; Chia, Cheng San Brian; Hill, Jeffrey; Shi, Pei-Yong; Keller, Thomas. "NMR Analysis of a Novel Enzymatically Active Unlinked Dengue NS2B-NS3 Protease Complex." J. Biol. Chem. 288, 12891-12900 (2013).
PubMed: 23511634

Assembly members:

Assembly members:
NS3pro, polymer, 186 residues, Formula weight is not available
NS2B, polymer, 54 residues, 5849.4 Da.

Natural source:

Natural source: Common Name: Dengue virus Taxonomy ID: 12637 Superkingdom: Viruses Kingdom: not available Genus/species: Dengue virus

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
NS3pro: MGSSHHHHHHSQDPGKAELE DGAYRIKQKGILGYSQIGAG VYKEGTFHTMWHVTRGAVLM HKGKRIEPSWADVKKDLISY GGGWKLEGEWKEGEEVQVLA LEPGKNPRAVQTKPGLFKTN AGTIGAVSLDFSPGTSGSPI IDKKGKVVGLYGNGVVTRSG AYVSAIAQTEKSIEDNPEIE DDIFRK
NS2B: MSADLELERAADVKWEDQAE ISGSSPILSITISEDGSMSI KNEEEEQTLTILIR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
- assigned_chem_shift_list_2

Data type	Count
13C chemical shifts	568
15N chemical shifts	195
1H chemical shifts	697

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 186 residues - Formula weight is not available

182aa From G14 to K185 of DENV2(NP_739587.2) Residues 1-13 represent a non-native affinity tag

1

MET

GLY

SER

HIS

2

SER

GLN

ASP

PRO

GLY

LYS

ALA

GLU

LEU

GLU

3

ASP

GLY

ALA

TYR

ARG

ILE

LYS

GLN

LYS

GLY

4

ILE

LEU

GLY

TYR

SER

GLN

ILE

GLY

ALA

GLY

5

VAL

TYR

LYS

GLU

GLY

THR

PHE

HIS

THR

MET

6

TRP

HIS

VAL

THR

ARG

GLY

ALA

VAL

LEU

MET

7

HIS

LYS

GLY

LYS

ARG

ILE

GLU

PRO

SER

TRP

8

ALA

ASP

VAL

LYS

ASP

LEU

ILE

SER

TYR

9

GLY

TRP

LYS

LEU

GLU

GLY

GLU

TRP

10

LYS

GLU

GLY

GLU

VAL

GLN

VAL

LEU

ALA

11

LEU

GLU

PRO

GLY

LYS

ASN

PRO

ARG

ALA

VAL

12

GLN

THR

LYS

PRO

GLY

LEU

PHE

LYS

THR

ASN

13

ALA

GLY

THR

ILE

GLY

ALA

VAL

SER

LEU

ASP

14

PHE

SER

PRO

GLY

THR

SER

GLY

SER

PRO

ILE

15

ILE

ASP

LYS

GLY

LYS

VAL

GLY

LEU

16

TYR

GLY

ASN

GLY

VAL

THR

ARG

SER

GLY

17

ALA

TYR

VAL

SER

ALA

ILE

ALA

GLN

THR

GLU

18

LYS

SER

ILE

GLU

ASP

ASN

PRO

GLU

ILE

GLU

19

ASP

ILE

PHE

ARG

LYS

Entity 2, NS2B 54 residues - 5849.4 Da.

53aa From 48S to 100R of DENV2

1

MET

SER

ALA

ASP

LEU

GLU

LEU

GLU

ARG

ALA

2

ALA

ASP

VAL

LYS

TRP

GLU

ASP

GLN

ALA

GLU

3

ILE

SER

GLY

SER

PRO

ILE

LEU

SER

ILE

4

THR

ILE

SER

GLU

ASP

GLY

SER

MET

SER

ILE

5

LYS

ASN

GLU

GLN

THR

LEU

THR

6

ILE

LEU

ILE

ARG

Samples:

sample_1: HEPES 20 mM; DTT 2 mM; NS3pro, [U-100% 13C; U-100% 15N], 0.43 mM; NS2B, [U-100% 13C; U-100% 15N], 0.43 mM

sample_conditions_1: ionic strength: 0.02 M; pH: 7.3; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HCACO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNHA	sample_1	isotropic	sample_conditions_1

Software:

SPARKY, Goddard - chemical shift assignment

TOPSPIN v2.1, Bruker Biospin - collection

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis

NMR spectrometers:

Bruker Avance 600 MHz
Bruker Avance 700 MHz

BMRB	18266 19305 19306 19305 19306
PDB	2FOM 2M9P 2M9Q 4M9F 4M9I 4M9K 4M9M 4M9T 2M9P 2M9Q
DBJ	BAD42415 BAD42416 BAD42417 BAH86603 BAH86604 BAD36758 BAD36759 BAD36760 BAJ05336
EMBL	CAA40704 CAD31751 CAI92123 CAR65133 CAR65134 CAA28968 CAD31751 CAR65133 CAR65135 CAR65136
GB	AAA42941 AAA42942 AAA42962 AAA66406 AAA73185 AAA42941 AAA42942 AAA66406 AAA73185 AAA73186
PRF	1301272A 1301272A
REF	NP_056776 NP_739587 NP_056776 NP_739586
SP	P07564 P12823 P14337 P14340 P27914 P07564 P14337 P14340 P29990 P29991
AlphaFold	P07564 P12823 P14337 P14340 P27914 P07564 P14337 P14340 P29990 P29991