BMRB: 25233

NOE-based model of the influenza A virus S31N mutant (19-49) bound to drug 11

Authors

Wu, Y., Wang, J., DeGrado, W.

Assembly

S31N 19-49

Entity

1. S31N 19-49, entity 1 (polymer, Thiol state: not present), 31 monomers, 3494.089 × 4 Da Detail

SNDSSDPLVV AANIIGILHL ILWILDRLFF K

2. (3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine (non-polymer), 327.303 Da

Total weight

14303.659 Da

Max. entity weight

3494.089 Da

Source organism

Influenza A virus (A/WSN/1933(H1N1))

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 16.1 %, Completeness: 4.6 %, Completeness (bb): 3.3 % Detail

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Polymer type: polypeptide(L)

	Total	13C
All	4.6 % (7 of 153)	4.6 % (7 of 153)
Backbone	3.3 % (3 of 92)	3.3 % (3 of 92)
Sidechain	5.5 % (5 of 91)	5.5 % (5 of 91)
Aromatic	0.0 % (0 of 17)	0.0 % (0 of 17)
Methyl	17.9 % (5 of 28)	17.9 % (5 of 28)

1. entity 1

SNDSSDPLVV AANIIGILHL ILWILDRLFF K

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	entity_1	VANIG selective labeling		2 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

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Protein Blocks Logo

Calculated from 20 models in PDB: 2MUV, Strand ID: A, B, C, D Detail

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Release date

2016-09-21

Citation

Flipping in the pore: discovery of dual inhibitors that bind in different orientations to the wild-type versus the amantadine-resistant S31N mutant of the influenza A virus M2 proton channel
Wu, Y., Canturk, B., Jo, H., Ma, C., Gianti, E., Fiorin, G., Pinto, L.H., Lamb, R.A., Klein, M.L., Wang, J., DeGrado, W.F.
J. Am. Chem. Soc. (2014), 136, 17987-17995, PubMed 25470189 , DOI 10.1021/ja508461m , Abstract

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. S31N 19-49, entity 1, : 1 : 3 : 2 : 4 : 113 entities Detail

Interaction partners 1. S31N 19-49, entity 1, : 12 interactors Detail

Experiments performed 1 experiments Detail