BMRB Entry 52790

Name: Low pH backbone and methyl group (Ile CD1, Leu CD1/CD2, Val CG1/CG2, Thr CG2) assignments of S64V-EmrE, drug free
Published: 2025-03-06

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52790

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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:

Low pH backbone and methyl group (Ile CD1, Leu CD1/CD2, Val CG1/CG2, Thr CG2) assignments of S64V-EmrE, drug free

Deposition date:

2025-01-02

Original release date:

2025-03-06

Authors:

Hiett, Ashley; Tonelli, Marco; Henzler-Wildman, Katherine

Citation:

Citation: Harding, Benjamin; Hiett, Ashley; Tonelli, Marco; Wang, Songlin; Rienstra, Chad; Henzler-Wildman, Katherine. "Backbone and Sidechain 1H, 15N and 13C Resonance Assignments of a Multidrug Efflux Membrane Protein using Solution and Solid-State NMR" Biomol. NMR Assignments ., .-. (2025).
PubMed: 39829842

Assembly members:

Assembly members:
entity_1, polymer, 110 residues, Formula weight is not available

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):
entity_1: MNPYIYLGGAILAEVIGTTL MKFSEGFTRLWPSVGTIICY CASFWLLAQTLAYIPTGIAY AIWVGVGIVLISLLSWGFFG QRLDLPAIIGMMLICAGVLI INLLSRSTPH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	747
15N chemical shifts	216
1H chemical shifts	666

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S64V-EmrE, Chain A	1
2	S64V-EmrE, Chain B	1

Entities:

Entity 1, S64V-EmrE, Chain A 110 residues - Formula weight is not available

1	MET	ASN	PRO	TYR	ILE	TYR	LEU	GLY	GLY	ALA
2	ILE	LEU	ALA	GLU	VAL	ILE	GLY	THR	THR	LEU
3	MET	LYS	PHE	SER	GLU	GLY	PHE	THR	ARG	LEU
4	TRP	PRO	SER	VAL	GLY	THR	ILE	ILE	CYS	TYR
5	CYS	ALA	SER	PHE	TRP	LEU	LEU	ALA	GLN	THR
6	LEU	ALA	TYR	ILE	PRO	THR	GLY	ILE	ALA	TYR
7	ALA	ILE	TRP	VAL	GLY	VAL	GLY	ILE	VAL	LEU
8	ILE	SER	LEU	LEU	SER	TRP	GLY	PHE	PHE	GLY
9	GLN	ARG	LEU	ASP	LEU	PRO	ALA	ILE	ILE	GLY
10	MET	MET	LEU	ILE	CYS	ALA	GLY	VAL	LEU	ILE
11	ILE	ASN	LEU	LEU	SER	ARG	SER	THR	PRO	HIS

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_3	isotropic	sample_conditions_1
3D HNCA	sample_3	isotropic	sample_conditions_1
3D HNCO	sample_3	isotropic	sample_conditions_1
3D HN(CA)CB	sample_3	isotropic	sample_conditions_1
4D CC NOESY	sample_1	isotropic	sample_conditions_1
3D CC NOESY	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_4	isotropic	sample_conditions_1
3D CC NOESY	sample_4	isotropic	sample_conditions_1
3D 15N-13C NOESY	sample_1	isotropic	sample_conditions_1
3D 13C-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 13C-15N NOESY	sample_2	isotropic	sample_conditions_1
3D CC NOESY	sample_2	isotropic	sample_conditions_1

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

BMRB Entry 52790

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

1	MET	ASN	PRO	TYR	ILE	TYR	LEU	GLY	GLY	ALA
2	ILE	LEU	ALA	GLU	VAL	ILE	GLY	THR	THR	LEU
3	MET	LYS	PHE	SER	GLU	GLY	PHE	THR	ARG	LEU
4	TRP	PRO	SER	VAL	GLY	THR	ILE	ILE	CYS	TYR
5	CYS	ALA	SER	PHE	TRP	LEU	LEU	ALA	GLN	THR
6	LEU	ALA	TYR	ILE	PRO	THR	GLY	ILE	ALA	TYR
7	ALA	ILE	TRP	VAL	GLY	VAL	GLY	ILE	VAL	LEU
8	ILE	SER	LEU	LEU	SER	TRP	GLY	PHE	PHE	GLY
9	GLN	ARG	LEU	ASP	LEU	PRO	ALA	ILE	ILE	GLY
10	MET	MET	LEU	ILE	CYS	ALA	GLY	VAL	LEU	ILE
11	ILE	ASN	LEU	LEU	SER	ARG	SER	THR	PRO	HIS

1	MET	ASN	PRO	TYR	ILE	TYR	LEU	GLY	GLY	ALA
2	ILE	LEU	ALA	GLU	VAL	ILE	GLY	THR	THR	LEU
3	MET	LYS	PHE	SER	GLU	GLY	PHE	THR	ARG	LEU
4	TRP	PRO	SER	VAL	GLY	THR	ILE	ILE	CYS	TYR
5	CYS	ALA	SER	PHE	TRP	LEU	LEU	ALA	GLN	THR
6	LEU	ALA	TYR	ILE	PRO	THR	GLY	ILE	ALA	TYR
7	ALA	ILE	TRP	VAL	GLY	VAL	GLY	ILE	VAL	LEU
8	ILE	SER	LEU	LEU	SER	TRP	GLY	PHE	PHE	GLY
9	GLN	ARG	LEU	ASP	LEU	PRO	ALA	ILE	ILE	GLY
10	MET	MET	LEU	ILE	CYS	ALA	GLY	VAL	LEU	ILE
11	ILE	ASN	LEU	LEU	SER	ARG	SER	THR	PRO	HIS

1	MET	ASN	PRO	TYR	ILE	TYR	LEU	GLY	GLY	ALA
2	ILE	LEU	ALA	GLU	VAL	ILE	GLY	THR	THR	LEU
3	MET	LYS	PHE	SER	GLU	GLY	PHE	THR	ARG	LEU
4	TRP	PRO	SER	VAL	GLY	THR	ILE	ILE	CYS	TYR
5	CYS	ALA	SER	PHE	TRP	LEU	LEU	ALA	GLN	THR
6	LEU	ALA	TYR	ILE	PRO	THR	GLY	ILE	ALA	TYR
7	ALA	ILE	TRP	VAL	GLY	VAL	GLY	ILE	VAL	LEU
8	ILE	SER	LEU	LEU	SER	TRP	GLY	PHE	PHE	GLY
9	GLN	ARG	LEU	ASP	LEU	PRO	ALA	ILE	ILE	GLY
10	MET	MET	LEU	ILE	CYS	ALA	GLY	VAL	LEU	ILE
11	ILE	ASN	LEU	LEU	SER	ARG	SER	THR	PRO	HIS