BMRB Entry 51703

Name: Recombinant Expression and Chemical Amidation of Isotopically Labeled Native Melittin
Published: 2023-02-04

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51703

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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: Recombinant Expression and Chemical Amidation of Isotopically Labeled Native Melittin PubMed: 36753641

Deposition date: 2022-11-23 Original release date: 2023-02-04

Authors: Gelenter, Martin; Bax, Ad

Citation: Gelenter, Martin; Bax, Ad. "Recombinant Expression and Chemical Amidation of Isotopically Labeled Native Melittin" J. Am. Chem. Soc. 145, 3850-3854 (2023).

Assembly members:
entity_1, polymer, 26 residues, 3192.20 Da.

Natural source: Common Name: honey bee Taxonomy ID: 7460 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Apis mellifera

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pD454-GST

Entity Sequences (FASTA):
entity_1: GIGAVLKVLTTGLPALISWI KRKRQQ

Data sets:

RDCs
- RDCs_1
- RDCs_2
assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	94
15N chemical shifts	45
1H chemical shifts	45
residual dipolar couplings	45

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	tetrameric melittin, chain 1	1
2	tetrameric melittin, chain 2	1
3	tetrameric melittin, chain 3	1
4	tetrameric melittin, chain 4	1

Entities:

Entity 1, tetrameric melittin, chain 1 26 residues - 3192.20 Da.

1

GLY

ILE

GLY

ALA

VAL

LEU

LYS

VAL

LEU

THR

2

THR

GLY

LEU

PRO

ALA

LEU

ILE

SER

TRP

ILE

3

LYS

ARG

LYS

ARG

GLN

Samples:

sample_1: melittin, [U-100% 13C; U-100% 15N; U-100% 2H], 1.0 ± 0.05 mM; potassium phosphate 25 ± 0.25 mM; sodium chloride 50 ± 0.25 mM

sample_2: homotetrameric melittin, [U-100% 13C; U-100% 15N; U-100% 2H], 0.91 ± 0.05 mM; potassium phosphate 25 ± 0.25 mM; sodium chloride 50 ± 0.25 mM; benzamidine 0.25 ± 0.01 mM; Pf1 phage 11 ± 0.05 mg/mL

sample_3: homotetrameric melittin, [U-100% 13C; U-100% 15N; U-100% 2H], 0.2 ± 0.05 mM; homotetrameric melittin 3.8 ± 0.05 mM; sodium phosphate 20 ± 0.25 mM; benzamidine 0.5 ± 0.01 mM

sample_conditions_1: ionic strength: 75 mM; pH: 7.0; pressure: 1 bar; temperature: 288 K

sample_conditions_2: ionic strength: 725 mM; pH: 7.0; pressure: 1 bar; temperature: 293 K

sample_conditions_3: ionic strength: 75 mM; pH: 7.0; pressure: 2250 bar; temperature: 288 K

sample_conditions_4: ionic strength: 20 mM; pH: 7.0; pressure: 1 bar; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_2
3D HNCO	sample_1	isotropic	sample_conditions_2
2D 1H-15N ARTSY	sample_2	anisotropic	sample_conditions_3
2D 1H-15N ARTSY	sample_1	isotropic	sample_conditions_1
2D 1H-15N ARTSY	sample_3	anisotropic	sample_conditions_4

Software:

SPARKY vNMRFAM-SPARKY 1.2 - chemical shift assignment, peak picking

NMRPipe v10.8 - data analysis, peak picking, processing

TOPSPIN v4.0.9 - collection

NMR spectrometers:

Bruker AVANCE II 800 MHz
Bruker AVANCE NEO 600 MHz
Bruker AVANCE II 700 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts