BMRB Entry 50331

Name: CXCL8-CXCR1 N-domain solution NMR structure
Published: 2021-07-12

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PDB ID: 6xmn
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50331
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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:

CXCL8-CXCR1 N-domain solution NMR structure

Deposition date:

2020-06-17

Original release date:

2021-07-12

Authors:

Sepuru, Krishna Mohan

Citation:

Citation: Sepuru, Krishna Mohan. "A structural model of CXCL8-CXCR1 complex: Insights into crosstalk between Site-I and Site-II interactions" .

Assembly members:

Assembly members:
entity_1, polymer, 66 residues, Formula weight is not available
entity_2, polymer, 29 residues, Formula weight is not available

Natural source:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET32 Xa/LIC

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: SAKELRCQCIKTYSKPFHPK FIKELRVIESGPHCANTEII VKLSDGRELCLDPKENWVQR VVEKFL
entity_2: MSNITDPQMWDFDDLNFTGM PPADEDYSP

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	290
15N chemical shifts	85
1H chemical shifts	620

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CXCL8	1
2	CXCR1	2

Entities:

Entity 1, CXCL8 66 residues - Formula weight is not available

1

SER

ALA

LYS

GLU

LEU

ARG

CYS

GLN

CYS

ILE

2

LYS

THR

TYR

SER

LYS

PRO

PHE

HIS

PRO

LYS

3

PHE

ILE

LYS

GLU

LEU

ARG

VAL

ILE

GLU

SER

4

GLY

PRO

HIS

CYS

ALA

ASN

THR

GLU

ILE

5

VAL

LYS

LEU

SER

ASP

GLY

ARG

GLU

LEU

CYS

6

LEU

ASP

PRO

LYS

GLU

ASN

TRP

VAL

GLN

ARG

7

VAL

GLU

LYS

PHE

LEU

Entity 2, CXCR1 29 residues - Formula weight is not available

1

MET

SER

ASN

ILE

THR

ASP

PRO

GLN

MET

TRP

2

ASP

PHE

ASP

LEU

ASN

PHE

THR

GLY

MET

3

PRO

ALA

ASP

GLU

ASP

TYR

SER

PRO

Samples:

sample_1: CXCL8, [U-100% 13C; U-100% 15N], 0.5 mM; CXCL1, [U-100% 13C; U-100% 15N], 0.5 mM; sodium phosphate 50 mM; sodium azide 0.01%

sample_conditions_1: ionic strength: 0.05 M; pH: 6.0; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 13C filter NOESY	sample_1	isotropic	sample_conditions_1

Software:

SPARKY v(version 3.115) - chemical shift assignment

ARIA v2.2 - structure solution

TOPSPIN v3.0 - collection, data processing

NMR spectrometers:

Bruker AVANCE III 800 MHz

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