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PDB ID: 12ep
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31299
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:

CCL11 liquid-state NMR structure with fast and intermediate time scale dynamics

Deposition date:

2026-03-31

Original release date:

2026-10-11

Authors:

Jang, J.; Bannister, S.; Wylie, B.

Citation:

Citation: Jang, J.; Bannister, S.; van Aalst, E.; Farshadfar, C.; Wylie, B.. "New insights into chemokine N-terminus dynamics by a high-resolution solution NMR ensemble of CCL11 " .

Assembly members:

Assembly members:
entity_1, polymer, 75 residues, 8437.986 Da.

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: pMAL-p4X

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GGPASVPTTCCFNLANRKIP LQRLESYRRITSGKCPQKAV IFKTKLAKDICADPKKKWVQ DSMKYLDQKSPTPKP

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	251
15N chemical shifts	74
1H chemical shifts	504

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 75 residues - 8437.986 Da.

1

GLY

PRO

ALA

SER

VAL

PRO

THR

CYS

2

CYS

PHE

ASN

LEU

ALA

ASN

ARG

LYS

ILE

PRO

3

LEU

GLN

ARG

LEU

GLU

SER

TYR

ARG

ILE

4

THR

SER

GLY

LYS

CYS

PRO

GLN

LYS

ALA

VAL

5

ILE

PHE

LYS

THR

LYS

LEU

ALA

LYS

ASP

ILE

6

CYS

ALA

ASP

PRO

LYS

TRP

VAL

GLN

7

ASP

SER

MET

LYS

TYR

LEU

ASP

GLN

LYS

SER

8

PRO

THR

PRO

LYS

PRO

Samples:

sample_1: CCL11/ Eotaxin, [U-100% 13C; U-100% 15N], 2.15 mM

sample_conditions_1: ionic strength: 100 mM; pH: 5.0; pressure: 1 atm; temperature: 303.15 K

Experiments:

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

Software:

X-PLOR NIH v3.9, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization, refinement, structure calculation

NMRPipe, Frank Delaglio, Stephan Grzesiek, and Ad Bax - processing

TopSpin v4, Bruker Biospin - collection

CcpNmr Analysis v3.2.5, Skinner SP, Fogh RH, Boucher W, Ragan TJ, Mureddu LG, and Vuister GW - chemical shift assignment, peak picking

NMR spectrometers:

Bruker AVANCE III 600 MHz
Bruker AVANCE III 800 MHz
Bruker AVANCE NEO 1100 MHz

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

BMRB Entry 31299