BMRB Entry 17902

Name: Solution structure of CCL2 in complex
Published: 2016-06-29

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PDB ID: 2liq
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17902
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:

Solution structure of CCL2 in complex

Deposition date:

2011-08-30

Original release date:

2016-06-29

Authors:

Schubert, Mario; Bleuler-Martinez, Silvia; Walti, Martin; Egloff, Pascal; Aebi, Markus; Kuenzler, Markus; Allain, Frederic

Citation:

Citation: Schubert, Mario; Bleuler-Martinez, Silvia; Butschi, Alex; Walti, Martin; Egloff, Pascal; Stutz, Katrin; Yan, Shi; Wilson, Iain; Hengartner, Michael; Aebi, Markus; Allain, Frederic; Kunzler, Markus. "Plasticity of the beta-Trefoil Protein Fold in the Recognition and Control of Invertebrate Predators and Parasites by a Fungal Defence System" PLoS Pathog. 8, e1002706-e1002706 (2012).
PubMed: 22615566

Assembly members:

Assembly members:
CCL2, polymer, 153 residues, 16604.430 Da.
GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer, polymer, 3 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Coprinopsis cinerea Taxonomy ID: 5346 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Coprinopsis cinerea

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET22

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CCL2: MGHHHHHHHHSGDSPAVTLS AGNYIIYNRVLSPRGEKLAL TYPGRQRTPVTVSPLDGSSE QAWILRSYDSNSNTWTISPV GSPNSQIGWGAGNVPVVLPP NNYVWTLTLTSGGYNIQDGK RTVSWSLNNATAGEEVSIGA DATFSGRWVIEKV
GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer: XXX

Data sets:

assigned_chemical_shifts
- sugar_chemical_shift_bound

Data type	Count
13C chemical shifts	621
15N chemical shifts	163
1H chemical shifts	1012

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CCL2	1
2	GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer	2

Entities:

Entity 1, CCL2 153 residues - 16604.430 Da.

1

MET

GLY

HIS

2

SER

GLY

ASP

SER

PRO

ALA

VAL

THR

LEU

SER

3

ALA

GLY

ASN

TYR

ILE

TYR

ASN

ARG

VAL

4

LEU

SER

PRO

ARG

GLY

GLU

LYS

LEU

ALA

LEU

5

THR

TYR

PRO

GLY

ARG

GLN

ARG

THR

PRO

VAL

6

THR

VAL

SER

PRO

LEU

ASP

GLY

SER

GLU

7

GLN

ALA

TRP

ILE

LEU

ARG

SER

TYR

ASP

SER

8

ASN

SER

ASN

THR

TRP

THR

ILE

SER

PRO

VAL

9

GLY

SER

PRO

ASN

SER

GLN

ILE

GLY

TRP

GLY

10

ALA

GLY

ASN

VAL

PRO

VAL

LEU

PRO

11

ASN

TYR

VAL

TRP

THR

LEU

THR

LEU

THR

12

SER

GLY

TYR

ASN

ILE

GLN

ASP

GLY

LYS

13

ARG

THR

VAL

SER

TRP

SER

LEU

ASN

ALA

14

THR

ALA

GLY

GLU

VAL

SER

ILE

GLY

ALA

15

ASP

ALA

THR

PHE

SER

GLY

ARG

TRP

VAL

ILE

16

GLU

LYS

VAL

Entity 2, GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 3 residues - Formula weight is not available

1

NAG

MAG

FUC

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_3	isotropic	sample_conditions_1
2D NOESY	sample_3	isotropic	sample_conditions_1
3D 15N edited NOESY	sample_3	isotropic	sample_conditions_1
2D 15N F1-filtered,F2-filtered NOESY	sample_3	isotropic	sample_conditions_1
2D NOESY	sample_4	isotropic	sample_conditions_1
2D TOCSY	sample_4	isotropic	sample_conditions_1
2D 13C-HSQC	sample_4	isotropic	sample_conditions_1
2D 15N-HSQC	sample_4	isotropic	sample_conditions_1
2D 13C-HSQC	sample_1	isotropic	sample_conditions_1
3D 13C edited-NOESY	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
2D 13C-HSQC	sample_2	isotropic	sample_conditions_1
3D HC(C)H-COSY	sample_2	isotropic	sample_conditions_1
2D 13C F1-filtered TOCSY	sample_1	isotropic	sample_conditions_1
2D 13C F1-filtered NOESY	sample_2	isotropic	sample_conditions_1
2D 13C F1-filtered TOCSY	sample_2	isotropic	sample_conditions_1
2D 13C F1-filtered F2-filtered NOESY	sample_2	isotropic	sample_conditions_1
3D 13C F1-edited F3-filtered NOESY	sample_2	isotropic	sample_conditions_1
2D constant-time 13C-HSQC	sample_5	isotropic	sample_conditions_1

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

BMRB Entry 17902

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers: