BMRB Entry 31211

Name: Backbone Modification in the Fungal Defensin Plectasin: Calpha-methyl-residues in the helix, D- and Calpha-methyl-residues in the turns
Published: 2025-01-28

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31211

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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:

Backbone Modification in the Fungal Defensin Plectasin: Calpha-methyl-residues in the helix, D- and Calpha-methyl-residues in the turns

Deposition date:

2024-10-24

Original release date:

2025-01-28

Authors:

Harmon, T.; Song, J.; Gulewicz, A.; Di, Y.; Horne, W.

Citation:

Citation: Harmon, T.; Song, J.; Gulewicz, A.; Di, Y.; Horne, W.. "Structural and Functional Mimicry of the Antimicrobial Defensin Plectasin by Analogues with Engineered Backbone Composition" Chembiochem ., .-. (2024).
PubMed: 39714882

Assembly members:

Assembly members:
entity_1, polymer, 41 residues, 4471.198 Da.

Natural source:

Natural source: Common Name: Ebony cup Taxonomy ID: 96584 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Pseudoplectania nigrella

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GFGCNGXWNEDDXRCHXHCX SIPXYKGGYCAKXGFVCKCY X

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	251

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 41 residues - 4471.198 Da.

1

GLY

PHE

GLY

CYS

ASN

GLY

6ZS

TRP

ASN

GLU

2

ASP

2ML

ARG

CYS

HIS

AIB

HIS

CYS

A1BEB

3

SER

ILE

PRO

DPR

TYR

LYS

GLY

TYR

CYS

4

ALA

LYS

DPR

GLY

PHE

VAL

CYS

LYS

CYS

TYR

5

NH2

Samples:

sample_1: Heterogeneous-backbone analogue of plectasin variant NZ2114: Iva7, alpha-Me-Leu13, Aib17, alpha-Me-Lys20, Pro23, D-Pro24, D-Pro33 0.31 mM; sodium acetate, [U-2H], 20 mM; 4,4-dimethyl-4-silapentane-1-ammonium trifluoroacetate (DSA) 0.13 mM

sample_conditions_1: ionic strength: 20 mM; pH: 3.8 pH*; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - processing

Poky, Manthey, Tonelli, Clos II, Rahimi, Markley and Lee - data analysis, peak picking

ARIA, Linge, O'Donoghue and Nilges - structure calculation

NMR spectrometers:

Bruker AVANCE III 700 MHz