BMRBj - BMREntryMaster

Found 1 Document (0.485 seconds)

BMRB: 30957

2I68

EmrE S64V Mutant Bound to tetra(4-fluorophenyl)phosphonium at pH 8.0

Authors

Shcherbakov, A.A., Spreacker, P.J., Dregni, A.J., Henzler-Wildman, K.A., Hong, M.

Assembly

Multidrug transporter EmrE

Entity

1. Multidrug transporter EmrE, entity 1 (polymer), 110 monomers, 11970.29 × 2 Da Detail

MNPYIYLGGA ILAEVIGTTL MKFSEGFTRL WPSVGTIICY CASFWLLAQT LAYIPTGIAY AIWVGVGIVL ISLLSWGFFG QRLDLPAIIG MMLICAGVLI INLLSRSTPH

2. Multidrug transporter EmrE, entity VCJ (non-polymer), 411.351 Da

Total weight

24351.932 Da

Max. entity weight

11970.29 Da

Source organism

Escherichia coli

Exptl. method

solid-state NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 87.3 %, Completeness: 34.3 %, Completeness (bb): 67.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	34.3 % (445 of 1297)	14.9 % (97 of 653)	49.4 % (261 of 528)	75.0 % (87 of 116)
Backbone	67.8 % (441 of 650)	41.0 % (93 of 227)	82.1 % (261 of 318)	82.9 % (87 of 105)
Sidechain	10.6 % (79 of 745)	1.2 % (5 of 426)	24.0 % (74 of 308)	0.0 % (0 of 11)
Aromatic	0.0 % (0 of 142)	0.0 % (0 of 71)	0.0 % (0 of 67)	0.0 % (0 of 4)
Methyl	5.0 % (9 of 180)	0.0 % (0 of 90)	10.0 % (9 of 90)

1. entity 1

MNPYIYLGGA ILAEVIGTTL MKFSEGFTRL WPSVGTIICY CASFWLLAQT LAYIPTGIAY AIWVGVGIVL ISLLSWGFFG QRLDLPAIIG MMLICAGVLI INLLSRSTPH

Show sample condition

Sample

Solvent system bilayers, Pressure 1 atm, Temperature 285 K, pH 8.0 (±0.1), Details 0.27 mg/uL [U-13C; U-15N; U-2H] Multidrug Resistance Protein E (EmrE), Complex with tetra(4-fluorophenyl)phosphonium, 9.5 ug/uL F4TPP, 0.44 mg/uL [U-99% 2H] d54-DMPC, bilayers.

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

Release date

2021-11-01

Citation

High-pH structure of EmrE reveals the mechanism of proton-coupled substrate transport
Shcherbakov, A.A., Spreacker, P.J., Dregni, A.J., Henzler-Wildman, K.A., Hong, M.
Nat. Commun. (2022), 13, 991-991, PubMed 35181664 , DOI 10.1038/s41467-022-28556-6 , Abstract

Related entities 1. Multidrug transporter EmrE, entity 1, : 1 : 2 : 6 : 76 entities Detail

Experiments performed 12 experiments Detail

1 2D solid-state hNH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system bilayers, Pressure 1 atm, Temperature 285 K, pH 8.0 (±0.1), Details 0.27 mg/uL [U-13C; U-15N; U-2H] Multidrug Resistance Protein E (EmrE), Complex with tetra(4-fluorophenyl)phosphonium, 9.5 ug/uL F4TPP, 0.44 mg/uL [U-99% 2H] d54-DMPC, bilayers.

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

2 3D solid-state hCANH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

3 3D solid-state hCONH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

4 3D solid-state hCA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

5 3D solid-state hCO(CA)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

6 2D hNH-resolved 1H-19F REDOR

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

7 3D solid-state H(NCACO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

8 3D solid-state hN(CACO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

9 3D solid-state h(CA)CB(CACO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

10 3D solid-state h(CA)CB(CA)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

11 2D FF Exchange

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

12 2D water-edited solid-state hNH

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Multidrug Resistance Protein E (EmrE)	[U-13C; U-15N; U-2H]	0.27 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	d54-DMPC	[U-99% 2H]	0.44 mg/uL

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30957_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr30957_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	433		79.1 (chain: 1, length: 110)
1	Chemical shift references	chem_shift_reference_1	Warning	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 110, Sequence coverage: 79.1%
- Total number of assignments
  - ¹H chemical shifts: 86
  - ¹³C chemical shifts: 261
  - ¹⁵N chemical shifts: 86
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	653	86	13.2
¹³C chemical shifts	528	261	49.4
¹⁵N chemical shifts	116	86	74.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	227	86	37.9
¹³C chemical shifts	220	187	85.0
¹⁵N chemical shifts	105	86	81.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	426	0	0.0
¹³C chemical shifts	308	74	24.0
¹⁵N chemical shifts	11	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	94	0	0.0
¹³C chemical shifts	94	9	9.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	71	0	0.0
¹³C chemical shifts	67	0	0.0
¹⁵N chemical shifts	4	0	0.0

Keywords Efflux protein, MEMBRANE PROTEIN, Multidrug resistance protein, Proton-coupled, SMR Transporter

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Found 1 Document (0.485 seconds)

BMRB: 30957

Sample

Related entities 1. Multidrug transporter EmrE, entity 1, : 1 : 2 : 6 : 76 entities Detail

Experiments performed 12 experiments Detail

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Chemical shift validation 4 contents Detail