BMRB Entry 17929
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17929
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Title: Structure of the influenza AM2-BM2 chimeric channel bound to rimantadine PubMed: 22078564
Deposition date: 2011-09-10 Original release date: 2011-12-05
Authors: Pielak, Rafal; Oxenoid, Kirill; Chou, James
Citation: Pielak, Rafal; Oxenoid, Kirill; Chou, James. "Structural investigation of rimantadine inhibition of the AM2-BM2 chimera channel of influenza viruses" Structure 19, 1655-1663 (2011).
Assembly members:
AM2-BM2, polymer, 35 residues, 3244.864 Da.
RIM, non-polymer, 179.302 Da.
Natural source: Common Name: Influenzavirus A and B Taxonomy ID: 197911 Superkingdom: Viruses Kingdom: not available Genus/species: Influenzavirus A and B not available
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
AM2-BM2: RSNDSSDPLVVAASIIGILH
FIAWTIGHLNQIKRG
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 14 |
| 15N chemical shifts | 24 |
| 1H chemical shifts | 24 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | AM2-BM2_1 | 1 |
| 2 | AM2-BM2_2 | 1 |
| 3 | AM2-BM2_3 | 1 |
| 4 | AM2-BM2_4 | 1 |
| 5 | RIMANTADINE | 2 |
Entities:
Entity 1, AM2-BM2_1 35 residues - 3244.864 Da.
Residues 18-37 is from M2 of influenza A Residues 38-52 correspond to 20-34 from BM2 of influenza B
| 1 | ARG | SER | ASN | ASP | SER | SER | ASP | PRO | LEU | VAL | ||||
| 2 | VAL | ALA | ALA | SER | ILE | ILE | GLY | ILE | LEU | HIS | ||||
| 3 | PHE | ILE | ALA | TRP | THR | ILE | GLY | HIS | LEU | ASN | ||||
| 4 | GLN | ILE | LYS | ARG | GLY |
Entity 2, RIMANTADINE - C12 H21 N - 179.302 Da.
| 1 | RIM |
Samples:
sample_1: AM2-BM2, [U-100% 13C; U-100% 15N; U-80% 2H], 1.2 mM; DHPC 300 mM; sodium phosphate 40 mM; RIM 50 mM; H2O 95%; D2O 5%
sample_2: AM2-BM2, [U-100% 13C; U-100% 15N], 1.5 mM; DHPC, [U-99% 2H], 300 mM; sodium phosphate 40 mM; RIM 50 mM; H2O 95%; D2O 5%
sample_3: AM2-BM2, [U-100% 15N; U-99% 2H], 1.5 mM; DHPC, [U-99% 2H], 300 mM; sodium phosphate 40 mM; RIM 50 mM; H2O 95%; D2O 5%
sample_4: AM2-BM2, [U-100% 15N; U-99% 2H], 0.9 mM; AM2-BM2, [U-10% 13C], 0.9 mM; DHPC, [U-99% 2H], 300 mM; sodium phosphate 40 mM; RIM 50 mM; H2O 95%; D2O 5%
sample_5: AM2-BM2, [U-15% 13C], 1.4 mM; DHPC, [U-99% 2H], 300 mM; sodium phosphate 40 mM; RIM 50 mM; H2O 95%; D2O 5%
sample_6: AM2-BM2, [U-100% 13C; U-100% 15N; U-80% 2H], 0.5 mM; DHPC 300 mM; sodium phosphate 40 mM; RIM 50 mM; DNA nanotube 5.4 mg; H2O 95%; D2O 5%
sample_conditions_1: ionic strength: 100 mM; pH: 7.5; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_3 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_4 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC (28m CT) | sample_5 | isotropic | sample_conditions_1 |
| Interleaved HSQC-TROSY | sample_1 | isotropic | sample_conditions_1 |
| Interleaved HSQC-TROSY | sample_6 | anisotropic | sample_conditions_1 |
Software:
xwinnmr, Bruker Biospin - collection
CARA, Keller and Wuthrich - chemical shift assignment
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMR spectrometers:
- Bruker DMX 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts