BMRB: 17245

Solution Structure of the Chemokine CCL21

Authors

Veldkamp, C.T., Peterson, F.C., Love, M., Sandberg, J.L.

Assembly

CCL21 SLC 6Ckine Exodus-2

Entity

1. CCL21 SLC 6Ckine Exodus-2 (polymer, Thiol state: all disulfide bound), 113 monomers, 12492.40 Da Detail

SDGGAQDCCL KYSQRKIPAK VVRSYRKQEP SLGCSIPAIL FLPRKRSQAE LCADPKELWV QQLMQHLDKT PSPQKPAQGC RKDRGASKTG KKGKGSKGCK RTERSQTPKG PKL

Formula weight

12492.4 Da

Entity Connection

disulfide 3 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS8:SG	1:CYS34:SG
2	disulfide	sing	1:CYS9:SG	1:CYS52:SG
3	disulfide	sing	1:CYS80:SG	1:CYS99:SG

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.3 %, Completeness: 87.5 %, Completeness (bb): 94.1 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	87.5 % (1170 of 1337)	85.9 % (621 of 723)	89.6 % (448 of 500)	88.6 % (101 of 114)
Backbone	94.1 % (619 of 658)	93.4 % (211 of 226)	93.6 % (308 of 329)	97.1 % (100 of 103)
Sidechain	83.1 % (650 of 782)	82.5 % (410 of 497)	87.2 % (239 of 274)	9.1 % (1 of 11)
Aromatic	76.2 % (32 of 42)	85.7 % (18 of 21)	65.0 % (13 of 20)	100.0 % (1 of 1)
Methyl	81.7 % (67 of 82)	85.4 % (35 of 41)	78.0 % (32 of 41)

1. CCL21 SLC 6Ckine Exodus-2

SDGGAQDCCL KYSQRKIPAK VVRSYRKQEP SLGCSIPAIL FLPRKRSQAE LCADPKELWV QQLMQHLDKT PSPQKPAQGC RKDRGASKTG KKGKGSKGCK RTERSQTPKG PKL

Show sample condition

Sample

Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.1, Details 0.500 mM CCL21 U-15N/13C, 25 mM MES(d13), 0.02% Sodium Azide (w/v)

#	Name	Isotope labeling	Type	Concentration
1	CCL21_SLC_6Ckine_Exodus-2	[U-100% 13C; U-100% 15N]		0.500 mM
2	D2O	natural abundance		10 %
3	MES	[U-2H]		25 mM
4	sodium azide	natural abundance		0.02 %
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

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LACS Plot; CA

Referencing offset: -0.32 ppm, Outliers: 3 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.32 ppm, Outliers: 3 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; HA

Referencing offset: -0.08 ppm, Outliers: 3 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CO

Referencing offset: 0.08 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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Protein Blocks Logo

Calculated from 20 models in PDB: 2L4N, Strand ID: A Detail

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Release date

2012-02-02

Citation

Solution structure of CCL21 and identification of a putative CCR7 binding site
Love, M., Sandberg, J.L., Ziarek, J.J., Gerarden, K.P., Rode, R.R., Jensen, D.R., McCaslin, D.R., Peterson, F.C., Veldkamp, C.T.
Biochemistry (2012), 51, 733-735, PubMed 22221265 , DOI 10.1021/bi201601k , Abstract

Related entities 1. CCL21 SLC 6Ckine Exodus-2, : 1 : 2 : 9 entities Detail

Interaction partners 1. CCL21 SLC 6Ckine Exodus-2, : 27 interactors Detail

Experiments performed 3 experiments Detail