BMRB: 34566

NMR2 structure of BRD4-BD2 in complex with iBET-762

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), 109 monomers, 12729.62 Da Detail

SEQLKCCSGI LKEMFAKKHA AYAWPFYKPV DVEALGLHDY CDIIKHPMDM STIKSKLEAR EYRDAQEFGA DVRLMFSNCY KYNPPDHEVV AMARKLQDVF EMRFAKMPD

2. Isoform C of Bromodomain-containing protein 4, entity EAM (non-polymer), 423.895 Da

Total weight

13153.515 Da

Max. entity weight

12729.62 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 7.3 %, Completeness: 2.2 %, Completeness (bb): 1.7 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C
All	2.2 % (27 of 1208)	1.7 % (12 of 691)	2.9 % (15 of 517)
Backbone	1.7 % (9 of 539)	0.9 % (2 of 215)	2.2 % (7 of 324)
Sidechain	2.7 % (21 of 775)	2.1 % (10 of 476)	3.7 % (11 of 299)
Aromatic	0.0 % (0 of 135)	0.0 % (0 of 68)	0.0 % (0 of 67)
Methyl	18.5 % (17 of 92)	17.4 % (8 of 46)	19.6 % (9 of 46)

1. entity 1

SEQLKCCSGI LKEMFAKKHA AYAWPFYKPV DVEALGLHDY CDIIKHPMDM STIKSKLEAR EYRDAQEFGA DVRLMFSNCY KYNPPDHEVV AMARKLQDVF EMRFAKMPD

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Sample

Solvent system 100% D2O, Pressure 1 bar, Temperature 298 K, pH 6.7, Details 350 uM U-[12C,2H],U-15N,[13C,1H]-Ile-d1, [13C,1H]-Leu-d1/2, [13C,1H]-Val-g1/2 ILV-BRD4-BD2, 50 mM Na2HPO4, 500 uM [U-2H] TCEP, 420 uM iBET-762, 100 % [U-2H] D2O, 100% D2O

#	Name	Isotope labeling	Type	Concentration
1	ILV-BRD4-BD2	U-[12C,2H],U-15N,[13C,1H]-Ile-d1, [13C,1H]-Leu-d1/2, [13C,1H]-Val-g1/2		350 uM
2	Na2HPO4	none		50 mM
3	TCEP	[U-2H]		500 uM
4	iBET-762	none		420 uM
5	D2O	[U-2H]		100 %

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Release date

2020-11-30

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

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. Isoform C of Bromodomain-containing protein 4, entity 1, : 1 : 28 : 5 : 32 : 232 entities Detail

Interaction partners 1. Isoform C of Bromodomain-containing protein 4, entity 1, : 42 interactors Detail

Experiments performed 2 experiments Detail

Chemical shift validation 4 contents Detail