BMRB Entry 19542

Name: Mambalgin-2
Published: 2014-01-02

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PDB ID: 2mfa
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19542
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Mambalgin-2

Deposition date:

2013-10-08

Original release date:

2014-01-02

Authors:

Schroeder, Christina; Rash, Lachlan; Vilas-Farr s, Xavier; Rosengren, Johan; Mobli, Mehdi; King, Glenn; Alewood, Paul; Craik, David; Durek, Thomas

Citation:

Citation: Schroeder, Christina; Rash, Lachlan; Vila-Farres, Xavier; Rosengren, K. Johan; Mobli, Mehdi; King, Glenn; Alewood, Paul; Craik, David; Durek, Thomas. "Chemical Synthesis, 3D Structure, and ASIC Binding Site of the Toxin Mambalgin-2." Angew. Chem. Int. Ed. Engl. 53, 1017-1020 (2014).
PubMed: 24323786

Assembly members:

Assembly members:
entity, polymer, 57 residues, 6558.660 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: N/A Vector: N/A

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: LKCFQHGKVVTCHRDMKFCY HNTGMPFRNLKLILQGCSSS CSETENNKCCSTDRCNK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	143
15N chemical shifts	58
1H chemical shifts	371

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Mambalgin-2	1

Entities:

Entity 1, Mambalgin-2 57 residues - 6558.660 Da.

1

LEU

LYS

CYS

PHE

GLN

HIS

GLY

LYS

VAL

2

THR

CYS

HIS

ARG

ASP

MET

LYS

PHE

CYS

TYR

3

HIS

ASN

THR

GLY

MET

PRO

PHE

ARG

ASN

LEU

4

LYS

LEU

ILE

LEU

GLN

GLY

CYS

SER

5

CYS

SER

GLU

THR

GLU

ASN

LYS

CYS

6

SER

THR

ASP

ARG

CYS

ASN

LYS

Samples:

sample_1: Mambalgin-2 0.2 mM; H2O 90%; D2O 10%

sample_2: Mambalgin-2 0.2 mM; D2O 100%

sample_conditions_1: pH: 3.6; pressure: 1 atm; temperature: 298 K

sample_conditions_2: pH: 3.6; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_2
2D ECOSY	sample_2	isotropic	sample_conditions_2
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_2
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_2

Software:

TOPSPIN, Bruker Biospin - collection

XEASY, Bartels et al. - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution

NMR spectrometers:

Bruker Avance 600 MHz

BMRB	19746
PDB	2MFA 2MJY
GB	AFT65615
SP	P0DKR6 P0DKS3
AlphaFold	P0DKR6 P0DKS3