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BMRB: 17902

2LIQ

Solution structure of CCL2 in complex

Authors

Schubert, M., Bleuler-Martinez, S., Walti, M.A., Egloff, P., Aebi, M., Kuenzler, M., Allain, F.H.

Assembly

CCL2 (+carbohydrate)

Entity

1. CCL2 (polymer, Thiol state: not present), 153 monomers, 16586.12 Da Detail

MGHHHHHHHH SGDSPAVTLS AGNYIIYNRV LSPRGEKLAL TYPGRQRTPV TVSPLDGSSE QAWILRSYDS NSNTWTISPV GSPNSQIGWG AGNVPVVLPP NNYVWTLTLT SGGYNIQDGK RTVSWSLNNA TAGEEVSIGA DATFSGRWVI EKV

2. GlcNAc-beta1 4-(Fuc-alpha1 3-)GlcNAc-beta-spacer (polymer, Thiol state: not present), 3 monomers, 584.5674 Da

Total weight

17170.688 Da

Max. entity weight

16586.12 Da

Source organism

Coprinopsis cinerea

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.2 %, Completeness: 92.3 %, Completeness (bb): 93.5 % Detail

Polymer type: polypeptide(L) polysaccharide(D)

	Total	¹H	¹³C	¹⁵N
All	92.3 % (1566 of 1697)	92.8 % (806 of 869)	90.7 % (602 of 664)	96.3 % (158 of 164)
Backbone	93.5 % (840 of 898)	92.9 % (290 of 312)	93.2 % (413 of 443)	95.8 % (137 of 143)
Sidechain	91.3 % (855 of 936)	92.6 % (516 of 557)	88.8 % (318 of 358)	100.0 % (21 of 21)
Aromatic	72.8 % (118 of 162)	82.7 % (67 of 81)	60.0 % (45 of 75)	100.0 % (6 of 6)
Methyl	97.6 % (162 of 166)	97.6 % (81 of 83)	97.6 % (81 of 83)

1. CCL2

MGHHHHHHHH SGDSPAVTLS AGNYIIYNRV LSPRGEKLAL TYPGRQRTPV TVSPLDGSSE QAWILRSYDS NSNTWTISPV GSPNSQIGWG AGNVPVVLPP NNYVWTLTLT SGGYNIQDGK RTVSWSLNNA TAGEEVSIGA DATFSGRWVI EKV

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.7

#	Name	Isotope labeling	Concentration
1	CCL2	[U-100% 13C; U-100% 15N]	1 mM
2	GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer	natural abundance	1 mM
3	potassium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	100 mM
5	acetic acid	[U-100% 2H]	~41 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 4.7

#	Name	Isotope labeling	Concentration
8	CCL2	[U-100% 13C; U-100% 15N]	1 mM
9	GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer	natural abundance	1 mM
10	potassium phosphate	natural abundance	50 mM
11	sodium chloride	natural abundance	100 mM
12	acetic acid	[U-100% 2H]	~41 mM
13	D2O	natural abundance	100 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.7

#	Name	Isotope labeling	Concentration
14	CCL2	[U-100% 15N]	1 mM
15	GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer	natural abundance	1 mM
16	potassium phosphate	natural abundance	50 mM
17	sodium chloride	natural abundance	100 mM
18	acetic acid	[U-100% 2H]	~41 mM
19	H2O	natural abundance	90 %
20	D2O	natural abundance	10 %

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 4.7

#	Name	Isotope labeling	Concentration
21	CCL2	[U-100% 15N]	1 mM
22	GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer	natural abundance	1 mM
23	potassium phosphate	natural abundance	50 mM
24	sodium chloride	natural abundance	100 mM
25	acetic acid	[U-100% 2H]	~41 mM
26	D2O	natural abundance	100 %

Sample #5

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.7

#	Name	Isotope labeling	Concentration
27	CCL2	[U-10% 13C, U-100% 15N]	1 mM
28	GlcNAc-beta1_4-(Fuc-alpha1_3-)GlcNAc-beta-spacer	natural abundance	1 mM
29	potassium phosphate	natural abundance	50 mM
30	sodium chloride	natural abundance	100 mM
31	acetic acid	[U-100% 2H]	~41 mM
32	D2O	natural abundance	5 %
33	H2O	natural abundance	95 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2LIQ, Strand ID: A Detail

Release date

2016-06-28

Citation

Plasticity of the β-trefoil protein fold in the recognition and control of invertebrate predators and parasites by a fungal defence system
Schubert, M., Bleuler-Martinez, S., Butschi, A., Walti, M.A., Egloff, P., Stutz, K., Yan, S., Wilson, I.B.H., Hengartner, M.O., Aebi, M., Allain, F.H.T., Kunzler, M.
PLoS Pathog. (2012), 8, e1002706-e1002706, PubMed 22615566 , DOI 10.1371/journal.ppat.1002706 , Abstract

Related entities 1. CCL2, : 1 : 3 entities Detail

Experiments performed 21 experiments Detail

1 2D 1H-15N HSQC