BMRB Entry 27902

Name: S64V-EmrE assignments
Published: 2021-07-28

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27902

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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:

S64V-EmrE assignments

Deposition date:

2019-05-13

Original release date:

2021-07-28

Authors:

Henzler-Wildman, Katherine; Wu, Chao

Citation:

Citation: Shcherbakov, Alexander; Hisao, Grant; Mandala, Venkata; Thomas, Nathan; Soltani, Mohammad; Salter, E; Davis, James; Henzler-Wildman, Katherine; Hong, Mei. "Structure and dynamics of the drug-bound bacterial transporter EmrE in lipid bilayers" Nat. Commun. 12, 172-172 (2021).
PubMed: 33420032

Assembly members:

Assembly members:
S64V-EmrE, polymer, 113 residues, 11972.4008 Da.
entity_P4P, non-polymer, 339.389 Da.

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
S64V-EmrE: GSHMNPYIYLGGAILAEVIG TTLMKFSEGFTRLWPSVGTI ICYCASFWLLAQTLAYIPTG IAYAIWVGVGIVLISLLSWG FFGQRLDLPAIIGMMLICAG VLIINLLSRSTPH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list
spectral_peak_list

Data type	Count
13C chemical shifts	610
15N chemical shifts	216
1H chemical shifts	214

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Chain A	1
2	Chain B	1
3	tetraphenylphosphonium	2

Entities:

Entity 1, Chain A 113 residues - 11972.4008 Da.

1

GLY

SER

HIS

MET

ASN

PRO

TYR

ILE

TYR

LEU

2

GLY

ALA

ILE

LEU

ALA

GLU

VAL

ILE

GLY

3

THR

LEU

MET

LYS

PHE

SER

GLU

GLY

PHE

4

THR

ARG

LEU

TRP

PRO

SER

VAL

GLY

THR

ILE

5

ILE

CYS

TYR

CYS

ALA

SER

PHE

TRP

LEU

6

ALA

GLN

THR

LEU

ALA

TYR

ILE

PRO

THR

GLY

7

ILE

ALA

TYR

ALA

ILE

TRP

VAL

GLY

VAL

GLY

8

ILE

VAL

LEU

ILE

SER

LEU

SER

TRP

GLY

9

PHE

GLY

GLN

ARG

LEU

ASP

LEU

PRO

ALA

10

ILE

GLY

MET

LEU

ILE

CYS

ALA

GLY

11

VAL

LEU

ILE

ASN

LEU

SER

ARG

SER

12

THR

PRO

HIS

Entity 2, tetraphenylphosphonium - C24 H20 P - 339.389 Da.

1

P4P

Samples:

2H-15N-ILV: S64V-EmrE, [U-13C; U-15N; U-2H, 13CH3-ILVmethyl, 1.8 mM; d22-06:0 PC (DHPC lipid) 240.0 mM; d54-14:0 PC (DMPC lipid) 80.0 mM; NaCl 20.0 mM; MOPS 100.0 mM; sodium azide 0.5 kg/m3; tetraphenylphosphonium 1.8 mM

CondSet1: ionic strength: 0.02 M; pH: 7.000; pressure: 1.000 atm; temperature: 318.000 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCO	2H-15N-ILV	isotropic	CondSet1
3D HNCACB	2H-15N-ILV	isotropic	CondSet1
2D 1H-15N HSQC/HMQC	2H-15N-ILV	isotropic	CondSet1
3D HNCA	2H-15N-ILV	isotropic	CondSet1
3D HN(CO)CA	2H-15N-ILV	isotropic	CondSet1

Software:

CcpNmr_Analysis v2.4, CCPN - spectrum display, spectrum analysis

nmrPipe vany, Frank Delaglio - Spectrum processing

NMR spectrometers:

Varian UnityInova 800 MHz

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