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
MolProbity Validation Chart

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Title:
Structure of the influenza AM2-BM2 chimeric channel bound to rimantadine
Deposition date:
2011-09-10
Original release date:
2011-12-05
Authors:
Pielak, Rafal; Oxenoid, Kirill; Chou, James
Citation:

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).
PubMed: 22078564

Assembly members:

Assembly members:
AM2-BM2, polymer, 35 residues, 3244.864 Da.
RIM, non-polymer, 179.302 Da.

Natural source:

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:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: trpLE-fusion

Entity Sequences (FASTA):

Entity Sequences (FASTA):
AM2-BM2: RSNDSSDPLVVAASIIGILH FIAWTIGHLNQIKRG

Data sets:
Data typeCount
13C chemical shifts14
15N chemical shifts24
1H chemical shifts24

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1AM2-BM2_11
2AM2-BM2_21
3AM2-BM2_31
4AM2-BM2_41
5RIMANTADINE2

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   ARGSERASNASPSERSERASPPROLEUVAL
2   VALALAALASERILEILEGLYILELEUHIS
3   PHEILEALATRPTHRILEGLYHISLEUASN
4   GLNILELYSARGGLY

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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_3isotropicsample_conditions_1
3D 1H-15N NOESYsample_4isotropicsample_conditions_1
2D 1H-13C HSQC (28m CT)sample_5isotropicsample_conditions_1
Interleaved HSQC-TROSYsample_1isotropicsample_conditions_1
Interleaved HSQC-TROSYsample_6anisotropicsample_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

Related Database Links:

BMRB 17928
PDB

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