BMRB Entry 51531

Name: 1H and 13C chemical shifts of a peptide derived from the membrane proximal external region of HIV-1 gp41 in 25% HFIP
Published: 2022-11-28

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PDB ID: 8b6y
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51531
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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:

1H and 13C chemical shifts of a peptide derived from the membrane proximal external region of HIV-1 gp41 in 25% HFIP

Deposition date:

2022-07-24

Original release date:

2022-11-28

Authors:

Jimenez, M. Angeles; Partida-Hanon, Angelica; Nieva, Jose

Citation:

Citation: Torralba, Johana; de la Arada, Igor; Partida-Hanon, Angelica; Rujas, Edurne; Arribas, Madalen; Insausti, Sara; Valotteau, Claire; Valle, Javier; Andreu, David; Caaveiro, Jose; Jimenez, Maria Angeles; Apellaniz, Beatriz; Redondo-Morata, Lorena; Nieva, Jose. "Molecular recognition of a membrane-anchored HIV-1 pan-neutralizing epitope" Commun. Biol. 5, 1265-1265 (2022).
PubMed: 36400835

Assembly members:

Assembly members:
entity_1, polymer, 25 residues, 3213.9 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: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: NWFDITNWLWYIKLFIMIVG KKKKK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	198
1H chemical shifts	415

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	C-MPER-TMD690	1

Entities:

Entity 1, C-MPER-TMD690 25 residues - 3213.9 Da.

The sequence corresponds to residues 671-690 of HIV-1 Env protein. It contains a C-terminal Lys-tag.

1

ASN

TRP

PHE

ASP

ILE

THR

ASN

TRP

LEU

TRP

2

TYR

ILE

LYS

LEU

PHE

ILE

MET

ILE

VAL

GLY

3

LYS

Samples:

sample_1: C-MPER-TMD690 0.9 mM; H2O 67,5%; D2O, [U-100% 2H], 7,5%; HFIP, [U-98% 2H], 25%; HEPES 2 mM; DSS 0.1 mM

sample_2: C-MPER-TMD690 0.9 mM; D2O, [U-100% 2H], 75%; HFIP, [U-98% 2H], 25%; HEPES 2 mM; DSS 0.1 mM

sample_conditions_1: ionic strength: 2 mM; pH: 7.0; pressure: 1 atm; temperature: 308 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_2	isotropic	sample_conditions_1

Software:

TOPSPIN - collection, processing

SPARKY - chemical shift assignment

CYANA - structure solution

NMR spectrometers:

Bruker Avance 600 MHz