BMRB Entry 18138

Name: Backbone 1H, 13C, and 15N Chemical Shift Assignments for the Multi-Drug Resistant HIV-1 Protease Variant, MDR 769
Published: 2012-09-19

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR18138

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Backbone 1H, 13C, and 15N Chemical Shift Assignments for the Multi-Drug Resistant HIV-1 Protease Variant, MDR 769 PubMed: 22752791

Deposition date: 2011-12-13 Original release date: 2012-09-19

Authors: De Vera, Ian Mitchelle; Fanucci, Gail

Citation: Huang, Xi; de Vera, Ian Mitchelle S; Veloro, Angelo; Rocca, James; Simmerling, Carlos; Dunn, Ben; Fanucci, Gail. "Backbone 1H, 13C, and 15N chemical shift assignment for HIV-1 protease subtypes and multi-drug resistant variant MDR 769." Biomol. NMR Assignments 7, 199-202 (2013).

Assembly members:
HIV-1_protease_MDR_769, polymer, 99 residues, Formula weight is not available

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

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

Entity Sequences (FASTA):
HIV-1_protease_MDR_769: PQITLWQRPIVTIKIGGQLK EALLNTGADDTVLEEVNLPG RWKPKLIGGIGGFVKVRQYD QVPIEIAGHKVIGTVLVGPT PANVIGRNLMTQIGATLNF

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	177
15N chemical shifts	88
1H chemical shifts	88

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MDR 769, subunit 1	1
2	MDR 769, subunit 2	1

Entities:

Entity 1, MDR 769, subunit 1 99 residues - Formula weight is not available

1

PRO

GLN

ILE

THR

LEU

TRP

GLN

ARG

PRO

ILE

2

VAL

THR

ILE

LYS

ILE

GLY

GLN

LEU

LYS

3

GLU

ALA

LEU

ASN

THR

GLY

ALA

ASP

4

THR

VAL

LEU

GLU

VAL

ASN

LEU

PRO

GLY

5

ARG

TRP

LYS

PRO

LYS

LEU

ILE

GLY

ILE

6

GLY

PHE

VAL

LYS

VAL

ARG

GLN

TYR

ASP

7

GLN

VAL

PRO

ILE

GLU

ILE

ALA

GLY

HIS

LYS

8

VAL

ILE

GLY

THR

VAL

LEU

VAL

GLY

PRO

THR

9

PRO

ALA

ASN

VAL

ILE

GLY

ARG

ASN

LEU

MET

10

THR

GLN

ILE

GLY

ALA

THR

LEU

ASN

PHE

Samples:

MDR_769_sample: HIV-1 protease MDR 769, [U-99% 13C; U-99% 15N], 100 uM; sodium acetate, [U-99% 2H], 2 mM

MDR_769_conditions: pH: 5.00; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	MDR_769_sample	isotropic	MDR_769_conditions
3D CBCA(CO)NH	MDR_769_sample	isotropic	MDR_769_conditions
3D HNCACB	MDR_769_sample	isotropic	MDR_769_conditions
3D HNCA	MDR_769_sample	isotropic	MDR_769_conditions
3D HN(CO)CA	MDR_769_sample	isotropic	MDR_769_conditions

Software:

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

SPARKY, Goddard - chemical shift assignment, peak picking

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

NMR spectrometers:

Bruker Avance 600 MHz

Biological Magnetic Resonance Data Bank