BMRB Entry 19456

Name: Solid-state NMR structure of piscidin 3 in aligned 3:1 phosphatidylcholine/phosphoglycerol lipid bilayers
Published: 2014-01-21

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PDB ID: 2mcw
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19456
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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:

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

Deposition date:

2013-08-28

Original release date:

2014-01-21

Authors:

Fu, R.; Tian, Y.; Perrin Jr., B.; Grant, C.; Pastor, R.; Cotten, M.

Citation:

Citation: Perrin Jr., B.; Fu, R.; Tian, Y.; Grant, C.; Wieczorek, W.; Dao, A.; Hayden, R.; Burzynski, C.; Venable, R.; Opella, S.; Pastor, R.; Cotten, M.. "High-Resolution Structures and Orientations of Antimicrobial Peptides Piscidin 1 and Piscidin 3 in Fluid Bilayers Reveal Tilting, Kinking, and Bilayer Immersion" J. Am. Chem. Soc. 136, 3491-3504 (2014).
PubMed: 24410116

Assembly members:

Assembly members:
Piscidin_3, polymer, 23 residues, 2490.9 Da.

Natural source:

Natural source: Common Name: White bass Taxonomy ID: 46259 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Morone chrysops

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Piscidin_3: FIHHIFRGIVHAGRSIGRFL TGX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
15N chemical shifts	21

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Piscidin 3	1

Entities:

Entity 1, Piscidin 3 23 residues - 2490.9 Da.

1

PHE

ILE

HIS

ILE

PHE

ARG

GLY

ILE

VAL

2

HIS

ALA

GLY

ARG

SER

ILE

GLY

ARG

PHE

LEU

3

THR

GLY

NH2

Samples:

sample_1: Piscidin 3, [15N]-F1S15, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_2: Piscidin 3, [15N]-I2I5G8, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_3: Piscidin 3, [U-15N]-H3, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_4: Piscidin 3, [U-15N]-H4, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_5: Piscidin 3, [15N]-F6I9A12, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_6: Piscidin 3, [U-15N]-R7, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_7: Piscidin 3, [15N]-V10G13I16, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_8: Piscidin 3, [U-15N]-H11, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_9: Piscidin 3, [U-15N]-R14, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_10: Piscidin 3, [15N]-G17F19L20, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_11: Piscidin 3, [U-15N]-R18, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_12: Piscidin 3, [15N]-T21G22, 15 – 20 mM; 3:1 (molar) 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine/1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol300 – 400 mM; H2O 100%; phosphate buffer 40 mM

sample_conditions_1: ionic strength: 40 mM; pH: 6.0; pressure: 1 atm; temperature: 313 K

Experiments:

Name	Sample	Sample state	Sample conditions
15N_1H solid-state de-HETCOR	sample_1	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_2	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_3	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_4	solid	sample_conditions_1
15N_1H solid-state PISEMA	sample_5	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_6	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_7	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_8	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_9	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_10	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_11	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_12	solid	sample_conditions_1

Software:

X-PLOR NIH, Brunger A. T. et.al. - refinement, structure solution

NMR spectrometers:

Bruker Avance 900 MHz
Bruker Avance 600 MHz

BMRB	19457
PDB	2MCW 2MCX
SP	P0C006
AlphaFold	P0C006