BMRB Entry 53314

Name: MthK pore domain 1H detected
Published: 2025-08-15

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53314

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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:

MthK pore domain 1H detected

Deposition date:

2025-08-13

Original release date:

2025-08-15

Authors:

Oster, Carl; de Vries, Reinier; Li, Juan; Qoraj, Denis; Lange, Sascha; Shi, Chaowei; Kopec, Wojciech; de Groot, Bert; Lange, Adam

Citation:

Citation: Oster, Carl; de Vries, Reinier; Li, Juan; Qoraj, Denis; Lange, Sascha; Shi, Chaowei; Kopec, Wojciech; de Groot, Bert; Lange, Adam. "Atomistic Mechanism of Calcium-Mediated Inward Rectification of the MthK Potassium Channel by Solid-State NMR and MD Simulations" The BMRB entry is the only known published source for the data..

Assembly members:

Assembly members:
entity_1, polymer, 71 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Methanothermobacter thermautotrophicus Taxonomy ID: 145262 Superkingdom: Archaea Kingdom: Methanobacteriati Genus/species: Methanothermobacter thermautotrophicus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: ILLLVLAVIIYGTAGFHFIE GESWTVSLYWTFVTIATVGY GDYSPSTPLGMYFTVTLIVL GIGTFAVAVER

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	96
15N chemical shifts	25
1H chemical shifts	25

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MthK	1

Entities:

Entity 1, MthK 71 residues - Formula weight is not available

1

ILE

LEU

VAL

LEU

ALA

VAL

ILE

2

TYR

GLY

THR

ALA

GLY

PHE

HIS

PHE

ILE

GLU

3

GLY

GLU

SER

TRP

THR

VAL

SER

LEU

TYR

TRP

4

THR

PHE

VAL

THR

ILE

ALA

THR

VAL

GLY

TYR

5

GLY

ASP

TYR

SER

PRO

SER

THR

PRO

LEU

GLY

6

MET

TYR

PHE

THR

VAL

THR

LEU

ILE

VAL

LEU

7

GLY

ILE

GLY

THR

PHE

ALA

VAL

ALA

VAL

GLU

8

ARG

Samples:

sample_1: MthK pore domain, [U-13C; U-15N; U-2H], 45 % w/w; TRIS 20 mM; ammonium chloride, [U-100% 15N], 100 mM; calcium chloride 100 mM; asolectin lipids 40-70 % w/w

sample_conditions_1: pH: 8; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D (H)CANH	sample_1	anisotropic	sample_conditions_1
3D (H)CONH	sample_1	anisotropic	sample_conditions_1
4D (H)CACONH	sample_1	anisotropic	sample_conditions_1
4D (H)COCANH	sample_1	anisotropic	sample_conditions_1
4D (H)CXCANH	sample_1	anisotropic	sample_conditions_1
4D (H)CXCA(CO)NH	sample_1	anisotropic	sample_conditions_1

Software:

TOPSPIN v4 - collection

CcpNMR v4 - chemical shift assignment

NMRPipe - processing

NMR spectrometers:

Bruker Avance 900 MHz

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