BMRB Entry 34521

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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/BMR34521
MolProbity Validation Chart

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Title:
Ternary complex of Calmodulin bound to 2 molecules of NHE1
Deposition date:
2020-06-08
Original release date:
2021-03-18
Authors:
Prestel, A.; Kragelund, B.; Pedersen, E.; Pedersen, S.; Sjoegaard-Frich, L.
Citation:

Citation: Sjoegaard-Frich, L.; Prestel, A.; Pedersen, E.; Severin, M.; Olsen, J.; Kragelund, B.; Pedersen, S.. "Dynamic Na +/H + Exchanger 1 (NHE1):Calmodulin complexes of varying stoichiometry and structure regulate Ca 2+-dependent NHE1 activation"  Elife 10, e60889-e60889 (2021).
PubMed: 33655882

Assembly members:

Assembly members:
entity_1, polymer, 148 residues, 16721.350 Da.
entity_2, polymer, 36 residues, 4405.055 Da.
entity_CA, non-polymer, 40.078 Da.

Natural source:

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21   Vector: pET5

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK
entity_2: ALSKDKEEEIRKILRNNLQK TRQRLRSYNRHTLVAD

Data typeCount
13C chemical shifts898
15N chemical shifts219
1H chemical shifts1435

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22
3unit_32
4unit_43
5unit_53
6unit_63
7unit_73

Entities:

Entity 1, unit_1 148 residues - 16721.350 Da.

1   ALAASPGLNLEUTHRGLUGLUGLNILEALA
2   GLUPHELYSGLUALAPHESERLEUPHEASP
3   LYSASPGLYASPGLYTHRILETHRTHRLYS
4   GLULEUGLYTHRVALMETARGSERLEUGLY
5   GLNASNPROTHRGLUALAGLULEUGLNASP
6   METILEASNGLUVALASPALAASPGLYASN
7   GLYTHRILEASPPHEPROGLUPHELEUTHR
8   METMETALAARGLYSMETLYSASPTHRASP
9   SERGLUGLUGLUILEARGGLUALAPHEARG
10   VALPHEASPLYSASPGLYASNGLYTYRILE
11   SERALAALAGLULEUARGHISVALMETTHR
12   ASNLEUGLYGLULYSLEUTHRASPGLUGLU
13   VALASPGLUMETILEARGGLUALAASPILE
14   ASPGLYASPGLYGLNVALASNTYRGLUGLU
15   PHEVALGLNMETMETTHRALALYS

Entity 2, unit_2 36 residues - 4405.055 Da.

1   ALALEUSERLYSASPLYSGLUGLUGLUILE
2   ARGLYSILELEUARGASNASNLEUGLNLYS
3   THRARGGLNARGLEUARGSERTYRASNARG
4   HISTHRLEUVALALAASP

Entity 3, unit_4 - Ca - 40.078 Da.

1   CA

Samples:

sample_1: Calmodulin, [U-99% 13C; U-99% 15N], 0.5 ± 0.05 mM; Sodium/Hydrogen exchanger 1 (NHE1, SLC9A1) 1.15 ± 0.05 mM

sample_2: Calmodulin 0.5 ± 0.05 mM; Sodium/Hydrogen exchanger 1 (NHE1, SLC9A1), [U-99% 13C; U-99% 15N], 1 ± 0.05 mM

sample_conditions_1: ionic strength: 120 mM; pH: 7.5; pressure: 1 atm; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-15N NOESY 12C/14N filteredsample_1isotropicsample_conditions_1
3D 1H-13C NOESY 12C/14N filteredsample_1isotropicsample_conditions_1
3D 1H-15N NOESY 12C/14N filteredsample_2isotropicsample_conditions_1
3D 1H-13C NOESY 12C/14N filteredsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HBHA(CO)NHsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CA)COsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1

Software:

X-PLOR NIH v2.44, Schwieters, Kuszewski, Tjandra and Clore - refinement

CYANA v3.98.5, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNmr Analysis v2.4.2, CCPN - chemical shift assignment, peak picking

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TopSpin v3.5, Bruker Biospin - processing

qMDD, Kazimierczuk, Orekhov - processing

TALOS, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

  • Bruker AVANCE III 600 MHz
  • Bruker AVANCE III 750 MHz

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