BMRB: 18634

Structural basis for the interaction of human -defensins 1 and 6 and its receptors CCR2 corresponding peptide and breast cancer cells

Authors

de Paula, V.S., Gomes, N.S.F., Lima, L.G., Miyamoto, C.A., Monteiro, R.Q., Almeida, F.C.L., Valente, A.

Assembly

human beta-defensins 1 and 6

Entity

1. human beta-defensins 1 and 6 (polymer, Thiol state: all disulfide bound), 45 monomers, 5022.842 Da Detail

FFDEKCNKLK GTCKNNCGKN EELIALCQKS LKCCRTIQPS GSIID

Formula weight

5022.842 Da

Entity Connection

disulfide 3 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS6:SG	1:CYS33:SG
2	disulfide	sing	1:CYS17:SG	1:CYS34:SG
3	disulfide	sing	1:CYS13:SG	1:CYS27:SG

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 88.3 %, Completeness (bb): 97.8 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	88.3 % (468 of 530)	84.4 % (238 of 282)	92.4 % (183 of 198)	94.0 % (47 of 50)
Backbone	97.8 % (262 of 268)	95.7 % (88 of 92)	98.5 % (130 of 132)	100.0 % (44 of 44)
Sidechain	81.6 % (248 of 304)	78.9 % (150 of 190)	88.0 % (95 of 108)	50.0 % (3 of 6)
Aromatic	5.0 % (1 of 20)	10.0 % (1 of 10)	0.0 % (0 of 10)
Methyl	97.4 % (37 of 38)	94.7 % (18 of 19)	100.0 % (19 of 19)

1. human beta-defensin 6

FFDEKCNKLK GTCKNNCGKN EELIALCQKS LKCCRTIQPS GSIID

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	human beta-defensin 6	[U-99% 13C; U-99% 15N]		0.6 mM
2	sodium phosphate	natural abundance		0.2 ~ 0.6 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

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LACS Plot; CA

Referencing offset: 0.17 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: 0.17 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: -0.02 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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LACS Plot; CO

Referencing offset: 0.99 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: 2LWL, Strand ID: A Detail

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Release date

2012-08-02

Citation

Unique properties of human β-defensin 6 (hBD6) and glycosaminoglycan complex: sandwich-like dimerization and competition with the chemokine receptor 2 (CCR2) binding site
De Paula, V.S., Pomin, V.H., Valente, A.P.
J. Biol. Chem. (2014), 289, 22969-22979, PubMed 24970887 , DOI 10.1074/jbc.M114.572529 , Abstract

Related entities 1. human beta-defensins 1 and 6, : 1 : 3 : 18 entities Detail

Experiments performed 2 experiments Detail