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BMRB: 19456

2MCW

Solid-state NMR structure of piscidin 3 in aligned 3:1 phosphatidylcholine/phosphoglycerol lipid bilayers

Authors

Fu, R., Tian, Y., Perrin Jr, B.S., Grant, C.V., Pastor, R.W., Cotten, M.L.

Assembly

piscidin 3 in aligned 3:1 phosphatidylcholine/phosphoglycerol lipid bilayers

Entity

1. piscidin 3 in aligned 3:1 phosphatidylcholine/phosphoglycerol lipid bilayers (polymer, Thiol state: not present), 23 monomers, 2489.903 Da Detail

FIHHIFRGIV HAGRSIGRFL TGX

Formula weight

2489.903 Da

Source organism

Morone chrysops

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 91.3 %, Completeness: 95.5 %, Completeness (bb): 95.5 % Detail

Polymer type: polypeptide(L)

	Total	¹⁵N
All	95.5 % (21 of 22)	95.5 % (21 of 22)
Backbone	95.5 % (21 of 22)	95.5 % (21 of 22)

1. Piscidin 3

FIHHIFRGIV HAGRSIGRFL TGX

Show sample condition

Sample #1

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	Piscidin 3	[15N]-F1S15		15.0 ~ 20.0 mM
2	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
3	H2O	natural abundance		100 %
4	phosphate buffer	natural abundance		40 mM

Sample #2

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
5	Piscidin 3	[15N]-I2I5G8		15.0 ~ 20.0 mM
6	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
7	H2O	natural abundance		100 %
8	phosphate buffer	natural abundance		40 mM

Sample #3

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
9	Piscidin 3	[U-15N]-H3		15.0 ~ 20.0 mM
10	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
11	H2O	natural abundance		100 %
12	phosphate buffer	natural abundance		40 mM

Sample #4

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
13	Piscidin 3	[U-15N]-H4		15.0 ~ 20.0 mM
14	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
15	H2O	natural abundance		100 %
16	phosphate buffer	natural abundance		40 mM

Sample #5

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
17	Piscidin 3	[15N]-F6I9A12		15.0 ~ 20.0 mM
18	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
19	H2O	natural abundance		100 %
20	phosphate buffer	natural abundance		40 mM

Sample #6

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
21	Piscidin 3	[U-15N]-R7		15.0 ~ 20.0 mM
22	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
23	H2O	natural abundance		100 %
24	phosphate buffer	natural abundance		40 mM

Sample #7

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
25	Piscidin 3	[15N]-V10G13I16		15.0 ~ 20.0 mM
26	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
27	H2O	natural abundance		100 %
28	phosphate buffer	natural abundance		40 mM

Sample #8

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
29	Piscidin 3	[U-15N]-H11		15.0 ~ 20.0 mM
30	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
31	H2O	natural abundance		100 %
32	phosphate buffer	natural abundance		40 mM

Sample #9

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
33	Piscidin 3	[U-15N]-R14		15.0 ~ 20.0 mM
34	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
35	H2O	natural abundance		100 %
36	phosphate buffer	natural abundance		40 mM

Sample #10

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
37	Piscidin 3	[15N]-G17F19L20		15.0 ~ 20.0 mM
38	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
39	H2O	natural abundance		100 %
40	phosphate buffer	natural abundance		40 mM

Sample #11

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
41	Piscidin 3	[U-15N]-R18		15.0 ~ 20.0 mM
42	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
43	H2O	natural abundance		100 %
44	phosphate buffer	natural abundance		40 mM

Sample #12

Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
45	Piscidin 3	[15N]-T21G22		15.0 ~ 20.0 mM
46	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
47	H2O	natural abundance		100 %
48	phosphate buffer	natural abundance		40 mM

Protein Blocks Logo

Calculated from 10 models in PDB: 2MCW, Strand ID: A Detail

Release date

2014-01-20

Citation

High-resolution structures and orientations of antimicrobial peptides piscidin 1 and piscidin 3 in fluid bilayers reveal tilting, kinking, and bilayer immersion
Perrin Jr, B.S., Fu, R., Tian, Y., Grant, C.V., Wieczorek, W.E., Dao, A.E., Hayden, R.M., Burzynski, C.M., Venable, R.M., Opella, S.J., Pastor, R.W., Cotten, M.L.
J. Am. Chem. Soc. (2014), 136, 3491-3504, PubMed 24410116 , DOI 10.1021/ja411119m , Abstract

Related entities 1. piscidin 3 in aligned 3:1 phosphatidylcholine/phosphoglycerol lipid bilayers, : 1 : 3 : 11 entities Detail

Experiments performed 12 experiments Detail

1 15N_1H solid-state de-HETCOR

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	Piscidin 3	[15N]-F1S15		15.0 ~ 20.0 mM
2	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
3	H2O	natural abundance		100 %
4	phosphate buffer	natural abundance		40 mM

2 15N_1H solid-state de-HETCOR

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
5	Piscidin 3	[15N]-I2I5G8		15.0 ~ 20.0 mM
6	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
7	H2O	natural abundance		100 %
8	phosphate buffer	natural abundance		40 mM

3 15N_1H solid-state de-HETCOR

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
9	Piscidin 3	[U-15N]-H3		15.0 ~ 20.0 mM
10	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
11	H2O	natural abundance		100 %
12	phosphate buffer	natural abundance		40 mM

4 15N_1H solid-state de-HETCOR

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
13	Piscidin 3	[U-15N]-H4		15.0 ~ 20.0 mM
14	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
15	H2O	natural abundance		100 %
16	phosphate buffer	natural abundance		40 mM

5 15N_1H solid-state PISEMA

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
17	Piscidin 3	[15N]-F6I9A12		15.0 ~ 20.0 mM
18	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
19	H2O	natural abundance		100 %
20	phosphate buffer	natural abundance		40 mM

6 15N_1H solid-state de-HETCOR

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
21	Piscidin 3	[U-15N]-R7		15.0 ~ 20.0 mM
22	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
23	H2O	natural abundance		100 %
24	phosphate buffer	natural abundance		40 mM

7 15N_1H solid-state de-HETCOR

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
25	Piscidin 3	[15N]-V10G13I16		15.0 ~ 20.0 mM
26	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
27	H2O	natural abundance		100 %
28	phosphate buffer	natural abundance		40 mM

8 15N_1H solid-state de-HETCOR

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
29	Piscidin 3	[U-15N]-H11		15.0 ~ 20.0 mM
30	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
31	H2O	natural abundance		100 %
32	phosphate buffer	natural abundance		40 mM

9 15N_1H solid-state de-HETCOR

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
33	Piscidin 3	[U-15N]-R14		15.0 ~ 20.0 mM
34	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
35	H2O	natural abundance		100 %
36	phosphate buffer	natural abundance		40 mM

10 15N_1H solid-state de-HETCOR

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
37	Piscidin 3	[15N]-G17F19L20		15.0 ~ 20.0 mM
38	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
39	H2O	natural abundance		100 %
40	phosphate buffer	natural abundance		40 mM

11 15N_1H solid-state de-HETCOR

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
41	Piscidin 3	[U-15N]-R18		15.0 ~ 20.0 mM
42	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
43	H2O	natural abundance		100 %
44	phosphate buffer	natural abundance		40 mM

12 15N_1H solid-state de-HETCOR

Instrument

Bruker Avance - 900 MHz

Sample

State solid, Solvent system 40 mM phosphate buffer with 100% H2O, Pressure 1 atm, Temperature 313 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
45	Piscidin 3	[15N]-T21G22		15.0 ~ 20.0 mM
46	3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol	natural abundance		300.0 ~ 400.0 mM
47	H2O	natural abundance		100 %
48	phosphate buffer	natural abundance		40 mM

nullKeywords amphipathic, antimicrobial peptide, bacterial cell membrane mimic, cationic, helical, histidine rich, lipid bilayers, piscidin, solid state NMR