BMRB Entry 27825

Name: Backbone chemical shift assignments of RNase H domain bound to ZW566
Published: 2019-11-22

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27825

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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 chemical shift assignments of RNase H domain bound to ZW566

Deposition date:

2019-03-05

Original release date:

2019-11-22

Authors:

Xi, Zhaoyong; Ishima, Rieko

Citation:

Citation: Xi, Zhaoyong; Wang, Zhengqiang; Sarafianos, Stefan; Myshakina, Nataliya; Ishima, Rieko. "Determinants of Active-Site Inhibitor Interaction with HIV-1 RNase H" ACS Infect. Dis. 5, 1963-1974 (2019).
PubMed: 31577424

Assembly members:

Assembly members:
HIV-1_RNH, polymer, 134 residues, Formula weight is not available
MAGNESIUM ION, non-polymer, 24.305 Da.

Natural source:

Natural source: Common Name: HIV-1 Taxonomy ID: 11676 Superkingdom: Viruses Kingdom: not available Genus/species: Lentivirus HIV-1

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
HIV-1_RNH: YQLEKEPIIGAETFYVDGAA NRETKLGKAGYVTDRGRQKV VPLTDTTNQKTELQAIHLAL QDSGLEVNIVTDSQYALGII QAQPDKSESELVSQIIEQLI KKEKVYLAWVPAHKGIGGNE QVDKLVSAGIRKVL

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
- split_signal

Data type	Count
13C chemical shifts	126
15N chemical shifts	137
1H chemical shifts	137

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HIV-1_RNH	1
2	Mg2+	2

Entities:

Entity 1, HIV-1_RNH 134 residues - Formula weight is not available

1

TYR

GLN

LEU

GLU

LYS

GLU

PRO

ILE

GLY

2

ALA

GLU

THR

PHE

TYR

VAL

ASP

GLY

ALA

3

ASN

ARG

GLU

THR

LYS

LEU

GLY

LYS

ALA

GLY

4

TYR

VAL

THR

ASP

ARG

GLY

ARG

GLN

LYS

VAL

5

VAL

PRO

LEU

THR

ASP

THR

ASN

GLN

LYS

6

THR

GLU

LEU

GLN

ALA

ILE

HIS

LEU

ALA

LEU

7

GLN

ASP

SER

GLY

LEU

GLU

VAL

ASN

ILE

VAL

8

THR

ASP

SER

GLN

TYR

ALA

LEU

GLY

ILE

9

GLN

ALA

GLN

PRO

ASP

LYS

SER

GLU

SER

GLU

10

LEU

VAL

SER

GLN

ILE

GLU

GLN

LEU

ILE

11

LYS

GLU

LYS

VAL

TYR

LEU

ALA

TRP

VAL

12

PRO

ALA

HIS

LYS

GLY

ILE

GLY

ASN

GLU

13

GLN

VAL

ASP

LYS

LEU

VAL

SER

ALA

GLY

ILE

14

ARG

LYS

VAL

LEU

Entity 2, Mg2+ - Mg - 24.305 Da.

1

MG

Samples:

sample_1: HIV-1_RNH, [U-100% 13C; U-100% 15N], 0.1 mM; MgCl2 20 mM; ZW566 0.3 mM; sodium chloride 10 mM; Bis-Tris 20 mM

sample_conditions_1: ionic strength: 0.07 M; pH: 7.0; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection

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

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

CcpNmr_Analysis, Vranken, W.F. et al. - chemical shift assignment

NMR spectrometers:

Bruker Avance 700 MHz
Bruker Avance 900 MHz

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