BMRB: 34583

NMR2 structure of TRIM24-BD in complex with a precursor of IACS-9571

Authors

Orts, J., Torres, F., Milbradt, A.G., Walser, R.

Assembly

Isoform C of Bromodomain-containing protein 4

Entity

1. Isoform C of Bromodomain-containing protein 4, entity 1 (polymer), 106 monomers, 12564.31 Da Detail

TPIDKRKCER LLLFLYCHEM SLAFQDPVPL TVPDYYKIIK NPMDLSTIKK RLQEDYSMYS KPEDFVADFR LIFQNCAEFN EPDSEVANAG IKLENYFEEL LKNLYP

2. Isoform C of Bromodomain-containing protein 4, entity T52 (non-polymer), 615.718 Da

Total weight

13180.027 Da

Max. entity weight

12564.31 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 11.3 %, Completeness: 5.6 %, Completeness (bb): 2.9 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	5.6 % (39 of 695)	5.6 % (39 of 695)
Backbone	2.9 % (6 of 205)	2.9 % (6 of 205)
Sidechain	6.7 % (33 of 490)	6.7 % (33 of 490)
Aromatic	0.0 % (0 of 65)	0.0 % (0 of 65)
Methyl	27.8 % (15 of 54)	27.8 % (15 of 54)

1. entity 1

TPIDKRKCER LLLFLYCHEM SLAFQDPVPL TVPDYYKIIK NPMDLSTIKK RLQEDYSMYS KPEDFVADFR LIFQNCAEFN EPDSEVANAG IKLENYFEEL LKNLYP

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 303 (±0.25) K, pH 7.4 (±0.05), Details 1.1 mM [U-13C; U-15N] TRIM24-BD, 50 mM [U-2H] HEPES, 100 mM sodium chloride, 1 mM TCEP, 10 % [U-2H] D2O, 1.1 mM N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	TRIM24-BD	[U-13C; U-15N]		1.1 mM
2	HEPES	[U-2H]		50 mM
3	sodium chloride	natural abundance		100 mM
4	TCEP	natural abundance		1 mM
5	D2O	[U-2H]		10 %
6	entity_T52	natural abundance		1.1 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 303 (±0.25) K, pH 7.4 (±0.05), Details 50 mM [U-2H] HEPES, 100 mM sodium chloride, 1 mM TCEP, 10 % [U-2H] D2O, 1.1 % N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	HEPES	[U-2H]		50 mM
8	sodium chloride	natural abundance		100 mM
9	TCEP	natural abundance		1 mM
10	D2O	[U-2H]		10 %
11	entity_T52	natural abundance		1.1 %

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Release date

2021-01-09

Citation

NMR Molecular Replacement Provides New Insights into Binding Modes to Bromodomains of BRD4 and TRIM24
Torres, F., Walser, R., Kaderli, J., Rossi, E., Bobby, R., Packer, M.J., Sarda, S., Walker, G., Hitchin, J.R., Milbradt, A.G., Orts, J.
J. Med. Chem. (2022), 65, 5565-5574, PubMed 35357834 , DOI 10.1021/acs.jmedchem.1c01703 , Abstract

Related entities 1. Isoform C of Bromodomain-containing protein 4, entity 1, : 1 : 20 : 251 entities Detail

Interaction partners 1. Isoform C of Bromodomain-containing protein 4, entity 1, : 19 interactors Detail

Experiments performed 5 experiments Detail

Chemical shift validation 4 contents Detail