BMRB Entry 19454

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

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PDB ID: 2mcu
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19454
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solid-state NMR structure of piscidin 1 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:
Moronecidin, polymer, 23 residues, 2571.1 Da.

Natural source:

Natural source: Common Name: Striped sea-bass Taxonomy ID: 34816 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Morone saxatilis

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Moronecidin: FFHHIFRGIVHVGKTIHRLV TGX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
15N chemical shifts	22

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Moronecidin	1

Entities:

Entity 1, Moronecidin 23 residues - 2571.1 Da.

1

PHE

HIS

ILE

PHE

ARG

GLY

ILE

VAL

2

HIS

VAL

GLY

LYS

THR

ILE

HIS

ARG

LEU

VAL

3

THR

GLY

NH2

Samples:

sample_1: Moronecidin, [15N]-F1, 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: Moronecidin, [15N]-F2I5G8, 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: Moronecidin, [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: Moronecidin, [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: Moronecidin, [15N]-F6, 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: Moronecidin, [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: Moronecidin, [15N]-I9T15, 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: Moronecidin, [15N]-V10, 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: Moronecidin, [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_10: Moronecidin, [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_11: Moronecidin, [15N]-F6V12, 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: Moronecidin, [15N]-K14, 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_13: Moronecidin, [U-15N]-H17, 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_14: Moronecidin, [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_15: Moronecidin, [15N]-L19V20, 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_16: Moronecidin, [15N]-V20, 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_17: Moronecidin, [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 de-HETCOR	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
15N_1H solid-state de-HETCOR	sample_13	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_14	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_15	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_16	solid	sample_conditions_1
15N_1H solid-state de-HETCOR	sample_17	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	15050 19455
PDB	2JOS 2MCU 2MCV 2OJM
GB	AAL49496 AAL57319
SP	Q8UUG0
AlphaFold	Q8UUG0