BMRB Entry 25588
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25588
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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
Entity Sequences (FASTA):
Calmodulin: ADQLTEEQIAEFKEAFSLFD
KDGDGTITTKELGTVMRSLG
QNPTEAELQDMINEVDADGN
GTIDFPEFLTMMARKMKDTD
SEEEIREAFRVFDKDGNGYI
SAAELRHVMTNLGEKLTDEE
VDEMIREADIDGDGQVNYEE
FVQMMTAK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 1205 |
| 15N chemical shifts | 421 |
| 1H chemical shifts | 1663 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | calmodulin | 1 |
| 2 | CALCIUM ION | 2 |
| 3 | CALCIUM ION | 2 |
| 4 | CALCIUM ION | 2 |
| 5 | CALCIUM ION | 2 |
| 6 | (6E)-N-(4-HYDROXY-3-METHOXYBENZYL)-8-METHYLNON-6-ENAMIDE | 3 |
Entities:
Entity 1, calmodulin 148 residues - 16721.465 Da.
| 1 | ALA | ASP | GLN | LEU | THR | GLU | GLU | GLN | ILE | ALA | ||||
| 2 | GLU | PHE | LYS | GLU | ALA | PHE | SER | LEU | PHE | ASP | ||||
| 3 | LYS | ASP | GLY | ASP | GLY | THR | ILE | THR | THR | LYS | ||||
| 4 | GLU | LEU | GLY | THR | VAL | MET | ARG | SER | LEU | GLY | ||||
| 5 | GLN | ASN | PRO | THR | GLU | ALA | GLU | LEU | GLN | ASP | ||||
| 6 | MET | ILE | ASN | GLU | VAL | ASP | ALA | ASP | GLY | ASN | ||||
| 7 | GLY | THR | ILE | ASP | PHE | PRO | GLU | PHE | LEU | THR | ||||
| 8 | MET | MET | ALA | ARG | LYS | MET | LYS | ASP | THR | ASP | ||||
| 9 | SER | GLU | GLU | GLU | ILE | ARG | GLU | ALA | PHE | ARG | ||||
| 10 | VAL | PHE | ASP | LYS | ASP | GLY | ASN | GLY | TYR | ILE | ||||
| 11 | SER | ALA | ALA | GLU | LEU | ARG | HIS | VAL | MET | THR | ||||
| 12 | ASN | LEU | GLY | GLU | LYS | LEU | THR | ASP | GLU | GLU | ||||
| 13 | VAL | ASP | GLU | MET | ILE | ARG | GLU | ALA | ASP | ILE | ||||
| 14 | ASP | GLY | ASP | GLY | GLN | VAL | ASN | TYR | GLU | GLU | ||||
| 15 | PHE | VAL | GLN | MET | MET | THR | ALA | LYS |
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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | CaM | isotropic | sample_conditions_1 |
| 3D HNCO | CaM | isotropic | sample_conditions_1 |
| 3D HNCA | CaM | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | CaM | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | CaM | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | CaM | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | CaM | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | CaM | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | CaM | isotropic | sample_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