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
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure of CCL2 in complex PubMed: 22615566

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: 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).

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

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

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

Samples:

sample_1: CCL2, [U-100% 13C; U-100% 15N], 1 mM; GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 1 mM; potassium phosphate 50 mM; sodium chloride 100 mM; acetic acid, [U-100% 2H], ~41 mM; H2O 90%; D2O 10%

sample_2: CCL2, [U-100% 13C; U-100% 15N], 1 mM; GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 1 mM; potassium phosphate 50 mM; sodium chloride 100 mM; acetic acid, [U-100% 2H], ~41 mM; D2O 100%

sample_3: CCL2, [U-100% 15N], 1 mM; GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 1 mM; potassium phosphate 50 mM; sodium chloride 100 mM; acetic acid, [U-100% 2H], ~41 mM; H2O 90%; D2O 10%

sample_4: CCL2, [U-100% 15N], 1 mM; GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 1 mM; potassium phosphate 50 mM; sodium chloride 100 mM; acetic acid, [U-100% 2H], ~41 mM; D2O 100%

sample_5: CCL2, [U-10% 13C, U-100% 15N], 1 mM; GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer 1 mM; potassium phosphate 50 mM; sodium chloride 100 mM; acetic acid, [U-100% 2H], ~41 mM; D2O 5%; H2O 95%

sample_conditions_1: ionic strength: 150 mM; pH: 4.7; pressure: 1 atm; temperature: 310 K

Experiments:

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 simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts

Biological Magnetic Resonance Data Bank

BMRB Entry 17902

Title: Solution structure of CCL2 in complex PubMed: 22615566

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