BMRB

Biological Magnetic Resonance Data Bank


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BMRB Entry 31125

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31125
MolProbity Validation Chart

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Title: EmrE structure in the proton-bound state (WT/L51I heterodimer)

Deposition date: 2023-11-08 Original release date: 2024-05-23

Authors: Li, J.; Sae Her, A.; Besch, A.; Ramirez, B.; Crames, M.; Banigan, J.; Mueller, C.; Marsiglia, W.; Zhang, Y.; Traaseth, N.

Citation: Li, J.; Sae Her, A.; Besch, A.; Ramirez, B.; Crames, M.; Banigan, J.; Mueller, C.; Marsiglia, W.; Zhang, Y.; Traaseth, N.. "Molecular Basis of Drug Recognition by EmrE"  .

Assembly members:
entity_1, polymer, 110 residues, 11963.278 Da.
entity_2, polymer, 110 residues, 11963.278 Da.

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

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

Entity Sequences (FASTA):
entity_1: MNPYIYLGGAILAEVIGTTL MKFSEGFTRLWPSVGTIICY CASFWLLAQTIAYIPTGIAY AIWSGVGIVLISLLSWGFFG QRLDLPAIIGMMLICAGVLI INLLSRSTPH
entity_2: MNPYIYLGGAILAEVIGTTL MKFSEGFTRLWPSVGTIICY CASFWLLAQTLAYIPTGIAY AIWSGVGIVLISLLSWGFFG QRLDLPAIIGMMLICAGVLI INLLSRSTPH

Data sets:
Data typeCount
13C chemical shifts534
15N chemical shifts204
1H chemical shifts169

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 110 residues - 11963.278 Da.

1   METASNPROTYRILETYRLEUGLYGLYALA
2   ILELEUALAGLUVALILEGLYTHRTHRLEU
3   METLYSPHESERGLUGLYPHETHRARGLEU
4   TRPPROSERVALGLYTHRILEILECYSTYR
5   CYSALASERPHETRPLEULEUALAGLNTHR
6   ILEALATYRILEPROTHRGLYILEALATYR
7   ALAILETRPSERGLYVALGLYILEVALLEU
8   ILESERLEULEUSERTRPGLYPHEPHEGLY
9   GLNARGLEUASPLEUPROALAILEILEGLY
10   METMETLEUILECYSALAGLYVALLEUILE
11   ILEASNLEULEUSERARGSERTHRPROHIS

Entity 2, unit_2 110 residues - 11963.278 Da.

1   METASNPROTYRILETYRLEUGLYGLYALA
2   ILELEUALAGLUVALILEGLYTHRTHRLEU
3   METLYSPHESERGLUGLYPHETHRARGLEU
4   TRPPROSERVALGLYTHRILEILECYSTYR
5   CYSALASERPHETRPLEULEUALAGLNTHR
6   LEUALATYRILEPROTHRGLYILEALATYR
7   ALAILETRPSERGLYVALGLYILEVALLEU
8   ILESERLEULEUSERTRPGLYPHEPHEGLY
9   GLNARGLEUASPLEUPROALAILEILEGLY
10   METMETLEUILECYSALAGLYVALLEUILE
11   ILEASNLEULEUSERARGSERTHRPROHIS

Samples:

sample_1: EmrE, [U-15N; U-2H; U-13C], 0.5 mM; EmrE (L51I), [U-2H], 0.8 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 35.8 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 108.3 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_2: EmrE, [U-2H], 0.8 mM; EmrE (L51I), [U-15N; U-2H; U-13C], 0.5 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 35.8 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 108.3 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_3: EmrE, [U-15N; U-2H; 13CH3-ILV], 0.5 mM; EmrE (L51I), [U-2H], 0.8 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 35.8 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 108.3 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_4: EmrE, [U-15N; U-2H; 13CH3-ILV], 0.5 mM; EmrE (L51I), [U-2H], 0.8 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 35.8 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 108.3 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_5: EmrE, [U-15N; U-2H; 13CH3-ILV], 0.5 mM; EmrE (L51I), [U-2H], 0.8 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 35.8 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 108.3 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_6: EmrE, [U-2H], 0.5 mM; EmrE (L51I), [U-15N; U-2H; 13CH3-ILV], 0.3 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 21.5 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 65.1 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_8: EmrE, [U-2H], 0.8 mM; EmrE (L51I), [U-15N; U-2H; 13CH3-ILV], 0.5 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 35.8 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 108.3 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_9: EmrE, [U-2H], 0.6 mM; EmrE (L51I), [U-15N; U-2H; 13CH3-ILV], 0.4 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 28.6 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 86.8 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_10: EmrE, [U-15N; U-2H; 13CH3-ILV], 0.5 mM; EmrE (L51I), [U-2H], 0.8 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 35.8 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 108.3 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_11: EmrE, [U-2H], 0.6 mM; EmrE (L51I), [U-15N; U-2H; 13CH3-ILV], 0.4 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 28.6 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 86.8 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_12: EmrE, [U-2H], 0.6 mM; EmrE (L51I), [U-15N; U-2H; 13CH3-ILV], 0.4 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 28.6 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 86.8 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_13: EmrE, [U-2H], 0.6 mM; EmrE (L51I), [U-15N; U-2H; 13CH3-ILV], 0.4 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 28.6 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 86.8 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_14: EmrE, [U-2H], 0.6 mM; EmrE (L51I), [U-15N; U-2H; 13CH3-ILV], 0.4 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 28.6 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 86.8 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_15: EmrE, [U-15N; U-2H; 13CH3-ILV], 0.4 mM; EmrE (L51I), [U-2H], 0.6 mM; 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 2H-54, 28.6 mM; 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 2H-22, 86.8 mM; sodium chloride 20 mM; Na2HPO4 150 mM

sample_16: EmrE, [U-15N; U-13C], 6.7 mM; EmrE (L51I) 10.7 mM; sodium chloride 20 mM; Na2HPO4 150 mM; 1,2-dimyristoyl-sn-glycero-3-phosphocholine 513.3 mM

sample_17: EmrE 14.2 mM; EmrE (L51I), [U-15N; U-13C], 8.9 mM; sodium chloride 20 mM; Na2HPO4 150 mM; 1,2-dimyristoyl-sn-glycero-3-phosphocholine 511.1 mM

sample_18: EmrE, [U-15N; 1,3-13C glycerol], 6.7 mM; EmrE (L51I) 10.7 mM; sodium chloride 20 mM; Na2HPO4 150 mM; 1,2-dimyristoyl-sn-glycero-3-phosphocholine 513.3 mM

sample_19: EmrE 12.5 mM; EmrE (L51I), [U-15N; 1,3-13C glycerol], 7.8 mM; sodium chloride 20 mM; Na2HPO4 150 mM; 1,2-dimyristoyl-sn-glycero-3-phosphocholine 512.2 mM

sample_20: EmrE, [U-15N; 2-13C glycerol], 6.7 mM; EmrE (L51I) 10.7 mM; sodium chloride 20 mM; Na2HPO4 150 mM; 1,2-dimyristoyl-sn-glycero-3-phosphocholine 513.3 mM

sample_21: EmrE 12.5 mM; EmrE (L51I), [U-15N; 2-13C glycerol], 7.8 mM; sodium chloride 20 mM; Na2HPO4 150 mM; 1,2-dimyristoyl-sn-glycero-3-phosphocholine 512.2 mM

sample_22: EmrE, [U-15N]-amino acid, 2 mM; sodium chloride 20 mM; 1,2-di-O-tetradecyl-sn-glycero-3-phosphocholine 321 mM; 1,2-dihexanoyl-sn-glycero-3-phosphocholine 91.6 mM; YbCl3 8 mM; HEPES 80 mM

sample_conditions_1: ionic strength: 20 mM; pH: 5.6; pressure: 1 atm; temperature: 310 K

sample_conditions_2: ionic strength: 20 mM; pH: 5; pressure: 1 atm; temperature: 273 K

sample_conditions_3: ionic strength: 20 mM; pH: 6; pressure: 1 atm; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
3D HNCAsample_1isotropicsample_conditions_1
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
2D 1H/15N PISEMAsample_22anisotropicsample_conditions_3
2D 15N/13C NCAsample_16isotropicsample_conditions_2
3D HNCOsample_1isotropicsample_conditions_1
3D NCACXsample_16isotropicsample_conditions_2
3D NCOCXsample_16isotropicsample_conditions_2
3D CANCOCXsample_16isotropicsample_conditions_2
3D CANCOsample_16isotropicsample_conditions_2
2D 15N/13C NCOsample_16isotropicsample_conditions_2
2D 1H-13C HSQCsample_3isotropicsample_conditions_1
2D 1H-15N TROSYsample_3isotropicsample_conditions_1
2D 1H-15N TROSYsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_2isotropicsample_conditions_1
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
2D 1H-15N TROSYsample_2isotropicsample_conditions_1
2D 13C/13C PDSDsample_18isotropicsample_conditions_2
2D 13C/13C PDSDsample_19isotropicsample_conditions_2
2D 13C/13C PDSDsample_20isotropicsample_conditions_2
2D 13C/13C PDSDsample_21isotropicsample_conditions_2
2D 15N/13C NCAsample_17isotropicsample_conditions_2
2D 15N/13C NCOsample_17isotropicsample_conditions_2
3D NCACXsample_17isotropicsample_conditions_2
3D NCOCXsample_17isotropicsample_conditions_2
3D CANCOCXsample_17isotropicsample_conditions_2
3D CANCOsample_17isotropicsample_conditions_2
2D 13C/13C DARRsample_16isotropicsample_conditions_2
3D CANCOsample_17isotropicsample_conditions_2
2D 1H-13C HSQCsample_10isotropicsample_conditions_1
2D 1H-15N TROSYsample_10isotropicsample_conditions_1
2D 1H-15N TROSYsample_4isotropicsample_conditions_1
2D 1H-13C HSQCsample_5isotropicsample_conditions_1
2D 1H-15N TROSYsample_5isotropicsample_conditions_1
2D 1H-13C HSQCsample_6isotropicsample_conditions_1
2D 1H-15N TROSYsample_6isotropicsample_conditions_1
2D 1H-15N TROSYsample_9isotropicsample_conditions_1
2D 1H-13C HSQCsample_9isotropicsample_conditions_1
2D 1H-15N TROSYsample_8isotropicsample_conditions_1
2D 1H-13C HSQCsample_11isotropicsample_conditions_1
2D 1H-13C HSQCsample_14isotropicsample_conditions_1
2D 1H-15N TROSYsample_13isotropicsample_conditions_1
2D 1H-13C HSQCsample_13isotropicsample_conditions_1
2D 1H-15N TROSYsample_12isotropicsample_conditions_1
2D 1H-13C HSQCsample_12isotropicsample_conditions_1
2D 1H-15N TROSYsample_11isotropicsample_conditions_1
2D 1H-13C HSQCsample_15isotropicsample_conditions_1
2D 1H-15N TROSYsample_14isotropicsample_conditions_1
2D 1H-15N TROSYsample_15isotropicsample_conditions_1

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - chemical shift assignment

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation

GROMACS, Lindahl, Abraham, Hess, van der Spoel - refinement

Sparky, Goddard - peak picking

NMR spectrometers:

  • Bruker AVANCE III 600 MHz
  • Bruker AVANCE NEO 800 MHz
  • Agilent Direct Drive 600 MHz
  • Bruker AVANCE III 700 MHz

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