BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 25588

Title: Direct attack of vanilloids on the regulation of the pain receptor TRPV1   PubMed: 27339229

Deposition date: 2015-04-29 Original release date: 2016-06-30

Authors: Hetenyi, Anasztazia; Nemeth, Lukacs; Weber, Edit; Szakonyi, Gerda; Winter, Zoltan; Josvay, Katalin; Olah, Zoltan; Martinek, Tamas

Citation: Hetenyi, Anasztazia; Nemeth, Lukacs; Weber, Edit; Szakonyi, Gerda; Winter, Zoltan; Josvay, Katalin; Olah, Zoltan; Martinek, Tamas. "Competitive inhibition of TRPV1 - calmodulin interaction by vanilloids"  FEBS Lett. 590, 2768-2775 (2016).

Assembly members:
Calmodulin, polymer, 148 residues, 16721.465 Da.
entity_CA, non-polymer, 40.078 Da.
entity_4DY, non-polymer, 305.412 Da.

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

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET28a(+)

Entity Sequences (FASTA):
Calmodulin: ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK

Data sets:
Data typeCount
13C chemical shifts1205
15N chemical shifts421
1H chemical shifts1663

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1calmodulin1
2CALCIUM ION2
3CALCIUM ION2
4CALCIUM ION2
5CALCIUM ION2
6(6E)-N-(4-HYDROXY-3-METHOXYBENZYL)-8-METHYLNON-6-ENAMIDE3

Entities:

Entity 1, calmodulin 148 residues - 16721.465 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, CALCIUM ION - Ca - 40.078 Da.

1   CA

Entity 3, (6E)-N-(4-HYDROXY-3-METHOXYBENZYL)-8-METHYLNON-6-ENAMIDE - C18 H27 N O3 - 305.412 Da.

1   4DY

Samples:

CaM: Calmodulin, [U-98% 13C; U-98% 15N], 60 uM; CaCl2 30 mM

CaM-CAP: Calmodulin, [U-98% 13C; U-98% 15N], 60 uM; capsaicin 300 uM; CaCl2 30 mM

CaM-RTX: Calmodulin, [U-98% 13C; U-98% 15N], 60 uM; resiniferatoxin 180 uM; CaCl2 30 mM

sample_conditions_1: ionic strength: 30 mM; pH: 7.0; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCCaMisotropicsample_conditions_1
3D HNCOCaMisotropicsample_conditions_1
3D HNCACaMisotropicsample_conditions_1
3D HN(CO)CACaMisotropicsample_conditions_1
3D CBCA(CO)NHCaMisotropicsample_conditions_1
3D HBHA(CO)NHCaMisotropicsample_conditions_1
3D 1H-15N NOESYCaMisotropicsample_conditions_1
3D HCCH-TOCSYCaMisotropicsample_conditions_1
3D 1H-13C NOESYCaMisotropicsample_conditions_1

Software:

SPARKY, Goddard - chemical shift assignment, data analysis, peak picking

TOPSPIN v3.1, Bruker Biospin - processing

X-PLOR, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization, refinement

NMR spectrometers:

  • Bruker Avance 600 MHz

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