BMRB Entry 16612
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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/BMR16612
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Title: Solid-state NMR structure of the M2 transmembrane peptide of the influenza A virus in DMPC lipid bilayers bound to deuterated amantadine PubMed: 20130653
Deposition date: 2009-11-18 Original release date: 2010-02-08
Authors: Cady, Sarah; Schmidt-Rohr, Klaus; Wang, Jun; Soto, Cinque; DeGrado, William; Hong, Mei
Citation: Cady, Sarah; Schmidt-Rohr, Klaus; Wang, Jun; Soto, Cinque; Degrado, William; Hong, Mei. "Structure of the amantadine binding site of influenza M2 proton channels in lipid bilayers." Nature 463, 689-692 (2010).
Assembly members:
M2-TM, polymer, 25 residues, Formula weight is not available
308, non-polymer, 151.249 Da.
Natural source: Common Name: Influenzavirus A Taxonomy ID: 197911 Superkingdom: Virus Kingdom: not available Genus/species: Influenzavirus A not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
M2-TM: SSDPLVVAASIIGILHLILW
ILDRL
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 29 |
| 15N chemical shifts | 7 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | M2-TM_tetramer_monomer1 | 1 |
| 2 | M2-TM_tetramer_monomer2 | 1 |
| 3 | M2-TM_tetramer_monomer3 | 1 |
| 4 | M2-TM_tetramer_monomer4 | 1 |
| 5 | Amantadine | 2 |
Entities:
Entity 1, M2-TM_tetramer_monomer1 25 residues - Formula weight is not available
| 1 | SER | SER | ASP | PRO | LEU | VAL | VAL | ALA | ALA | SER | ||||
| 2 | ILE | ILE | GLY | ILE | LEU | HIS | LEU | ILE | LEU | TRP | ||||
| 3 | ILE | LEU | ASP | ARG | LEU |
Entity 2, Amantadine - C10 H17 N - 151.249 Da.
| 1 | 308 |
Samples:
SID-M2-TM_4x: M2-TM, [U-99% 13C; U-99% 15N] at S31, I32 and D44, 5.8 ± .1 mg; DMPC 21.6 ± .1 mg; NaH2PO4 10 mM; Na2HPO4 10 mM; EDTA 1 mM; NaN3 .1 mM; d15-1-aminoadamantane*HCl, [U-2H], .42 ± .05 mg
SID-M2-TM_1x: M2-TM, [U-99% 13C; U-99% 15N] at S31, I32 and D44, 5.0 ± .1 mg; DMPC 10.4 ± .1 mg; NaH2PO4 10 mM; Na2HPO4 10 mM; EDTA 1 mM; NaN3 0.1 mM; d15-1-aminoadamantane*HCl, [U-2H], 0.09 ± .05 mg
LVAG-M2-TM_4x: M2-TM, [U-99% 13C; U-99% 15N] at L26, V27, A29 and G34, 5.2 ± .1 mg; DMPC 19.9 ± .1 mg; NaH2PO4 10 mM; Na2HPO4 10 mM; EDTA 1 mM; NaN3 .1 mM; d15-1-aminoadamantane*HCl, [U-2H], 0.38 ± .05 mg
Unlabeled-M2-TM_4x: M2-TM, [U-99% 13C; U-99% 15N] at L26, V27, A29 and G34, 7 ± .1 mg; DMPC 27 ± .1 mg; NaH2PO4 10 mM; Na2HPO4 10 mM; EDTA 1 mM; NaN3 .1 mM; d15-1-aminoadamantane*HCl, [U-2H], 2.0 ± .05 mg
Unlabeled-M2-TM_1x: M2-TM, [U-99% 13C; U-99% 15N] at L26, V27, A29 and G34, 7 ± .1 mg; DMPC 27 ± .1 mg; NaH2PO4 10 mM; Na2HPO4 10 mM; EDTA 1 mM; NaN3 .1 mM; d15-1-aminoadamantane*HCl, [U-2H], 0.5 ± .05 mg
sample_conditions_1: pH: 7.5; pressure: 1 atm; temperature: 243 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 13C-13C Spin Diffusion | SID-M2-TM_4x | solid | sample_conditions_1 |
| 2D 13C-13C Spin Diffusion | SID-M2-TM_1x | solid | sample_conditions_1 |
| 2D 13C-13C Spin Diffusion | LVAG-M2-TM_4x | solid | sample_conditions_1 |
| 2D 13C-15N HETCOR | SID-M2-TM_4x | solid | sample_conditions_1 |
| 2D 13C-15N HETCOR | SID-M2-TM_1x | solid | sample_conditions_1 |
| 2D 13C-15N HETCOR | LVAG-M2-TM_4x | solid | sample_conditions_1 |
| 1D 2H-13C REDOR, single 13C pulse | SID-M2-TM_4x | solid | sample_conditions_1 |
| 1D 2H-13C REDOR, single 13C pulse | SID-M2-TM_1x | solid | sample_conditions_1 |
| 1D 2H-13C REDOR, single 13C pulse | LVAG-M2-TM_4x | solid | sample_conditions_1 |
| 1D 2H-13C REDOR, single 13C pulse | SID-M2-TM_4x | solid | sample_conditions_1 |
| 1D 2H-13C REDOR, single 2H pulse | SID-M2-TM_4x | solid | sample_conditions_1 |
| 1D 2H-13C REDOR, single 2H pulse | SID-M2-TM_1x | solid | sample_conditions_1 |
| 1D 2H-13C REDOR, single 2H pulse | LVAG-M2-TM_4x | solid | sample_conditions_1 |
| 2H Static Quadrupolar Echo | Unlabeled-M2-TM_4x | solid | sample_conditions_1 |
| 2H Static Quadrupolar Echo | Unlabeled-M2-TM_1x | solid | sample_conditions_1 |
| 2H Static Quadrupolar Echo | LVAG-M2-TM_4x | solid | sample_conditions_1 |
Software:
TOPSPIN v1.3, Bruker Biospin - chemical shift assignment, collection, data analysis, peak picking, processing
MATLAB, The MathWorks - REDOR simulation
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement
xwinnmr, Bruker Biospin - chemical shift assignment, collection
NMR spectrometers:
- Bruker Avance 400 MHz
- Bruker Avance 600 MHz