BMRB Entry 25539

Name: Three dimensional structure of EPI-X4, a human albumin-derived peptide that regulates innate immunity through the CXCR4/CXCL12 chemotactic axis and antagonizes HIV-1 entry
Published: 2015-04-27

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PDB ID: 2n0x
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25539
MolProbity Validation Chart

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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: Three dimensional structure of EPI-X4, a human albumin-derived peptide that regulates innate immunity through the CXCR4/CXCL12 chemotactic axis and antagonizes HIV-1 entry PubMed: 25921529

Deposition date: 2015-03-18 Original release date: 2015-04-27

Authors: Perez-Castells, Javier; Canales, Angeles; Jimenez-Barbero, Jesus; Gimenez-Gallego, Guillermo

Citation: Zirafi, Onofrio; Kim, Kyeong-ae; Standker, Ludger; Mohr, Katharina B.; Sauter, Daniel; Heigele, Anke; Kluge, Silvia F.; Wiercinska, Eliza; Chudziak, Doreeh; Richter, Rudolf; Moepps, Barbara; Grieschik, Peter; Vas, Virg; Geiger, Hartmut; Lamia, Markus; Weil, Tanja; Burster, Timo; Zgraja, Andreas; Daubeuf, Francois; Forssard, Nelly; Hachet-Haas, Muriel; Heunisch, Fabian; Reichetzeder, Christoph; Galzi, Jean-Luc; Perez-Castells, Javier; Canales, Angeles; Jimenez-Barbero, Jesus; Gimenez-Gallego, Guillermo; Scheneider, Marion; Shorter, James; Telendi, Amalio; Hocher, Berthold; Forssman, Wolf Georg; Kirchhoff, Halvard; Munch, Jan. "Discovery and characterization of an endogenous CXCR4 antagonist" Cell Rep. 11, 737-747 (2015).

Assembly members:
entity, polymer, 16 residues, 1833.219 Da.

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source: Production method: purified from the natural source

Entity Sequences (FASTA):
entity: LVRYTKKVPQVSTPTL

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	126

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 16 residues - 1833.219 Da.

1

LEU

VAL

ARG

TYR

THR

LYS

VAL

PRO

GLN

2

VAL

SER

THR

PRO

THR

LEU

Samples:

sample_1: entity 1 mM; sodium phosphate 10 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Bruker Avance 800 MHz
Bruker Avance 600 MHz
Bruker Avance 500 MHz