BMRB: 50268

Small Molecule Targeting IRES Domain Inhibits Enterovirus 71 Replication via an Allosteric Mechanism that Stabilizes a Ternary Complex

Authors

Davila-Calderon, J., Patwardhan, N., Chiu, L., Sugarman, A., Cai, Z., Penutmutchu, S.R., Li, M., Brewer, G., Hargrove, A.E., Tolbert, B.S.

Assembly

EV71 SL2 DMA

Entity

1. EV71 SL2 DMA (polymer, Thiol state: not present), 41 monomers, 13203.83 Da Detail

GGAUCAAUAG CAGGUGUGGC ACACCAGUCA UACCUUGAUC C

Formula weight

13203.83 Da

Source organism

Enterovirus A

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.1 %, Completeness: 33.1 %, Completeness (bb): 28.0 % Detail

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Polymer type: polyribonucleotide

	Total	1H
All	33.1 % (119 of 359)	33.1 % (119 of 359)
Suger, PO4	28.0 % (69 of 246)	28.0 % (69 of 246)
Nucleobase	44.2 % (50 of 113)	44.2 % (50 of 113)
Aromatic	54.9 % (50 of 91)	54.9 % (50 of 91)

1. entity 1

GGAUCAAUAG CAGGUGUGGC ACACCAGUCA UACCUUGAUC C

Show sample condition

Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5, Details SL2: DMA135=1:4 molar ratio

#	Name	Isotope labeling	Type	Concentration
1	rNTP	[Selective Deuteration; Fully Deuteration for U and C; Selective Deuteration for A and G with 2H at (3',4',5'5'')]		200 (±10.0) uM
2	DMA135	natural abundance		800 (±40.0) uM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
3	rNTP	[Selective Deuteration; EQUIMOLAR MIX:ATP, GTP, CTP, UTP]		200 (±10.0) uM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5, Details SL2 only

#	Name	Isotope labeling	Type	Concentration
4	rNTP	[Selective Deuteration; Fully Deuteration for U and C; Selective Deuteration for A and G with 2H at (3',4',5'5'')]		200 (±10.0) uM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5, Details SL2: DMA135=1:4 molar ratio

#	Name	Isotope labeling	Type	Concentration
5	rNTP	[Selective Deuteration; EQUIMOLAR MIX:ATP, GTP, CTP, UTP]		200 (±10.0) uM
6	DMA135	natural abundance		800 (±40.0) uM

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Release date

2020-05-10

Citation

IRES-targeting small molecule inhibits enterovirus 71 replication via allosteric stabilization of a ternary complex
Davila-Calderon, J., Patwardhan, N., Chiu, L., Sugarman, A., Cai, Z., Penutmutchu, S.R., Li, M., Brewer, G., Hargrove, A.E., Tolbert, B.S.
Nat. Commun. (2020), 11, 4775-4775, PubMed 32963221 , DOI 10.1038/s41467-020-18594-3 , Abstract

Related entities 1. EV71 SL2 DMA, : 1 : 1 : 1 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail