BMRB Entry 34566

Title:
NMR2 structure of BRD4-BD2 in complex with iBET-762
Deposition date:
2020-10-23
Original release date:
2022-02-25
Authors:
Orts, J.; Torres, F.; Milbradt, A.; Walser, R.
Citation:

Citation: Torres, Felix; Walser, Reto; Kaderli, Janina; Rossi, Emanuele; Bobby, Romel; Packer, Martin; Sarda, Sunil; Walker, Graeme; Hitchin, James; Milbradt, Alexander; Orts, Julien. "NMR Molecular Replacement Provides New Insights into Binding Modes to Bromodomains of BRD4 and TRIM24"  J. Med. Chem. 65, 5565-5574 (2022).
PubMed: 35357834

Assembly members:

Assembly members:
entity_1, polymer, 109 residues, 12749.791 Da.
entity_EAM, non-polymer, 423.895 Da.

Natural source:

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)

Data sets:
Data typeCount
13C chemical shifts8
1H chemical shifts41

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 109 residues - 12749.791 Da.

1   SERGLUGLNLEULYSCYSCYSSERGLYILE
2   LEULYSGLUMETPHEALALYSLYSHISALA
3   ALATYRALATRPPROPHETYRLYSPROVAL
4   ASPVALGLUALALEUGLYLEUHISASPTYR
5   CYSASPILEILELYSHISPROMETASPMET
6   SERTHRILELYSSERLYSLEUGLUALAARG
7   GLUTYRARGASPALAGLNGLUPHEGLYALA
8   ASPVALARGLEUMETPHESERASNCYSTYR
9   LYSTYRASNPROPROASPHISGLUVALVAL
10   ALAMETALAARGLYSLEUGLNASPVALPHE
11   GLUMETARGPHEALALYSMETPROASP

Entity 2, unit_2 - C22 H22 Cl N5 O2 - 423.895 Da.

1   EAM

Samples:

sample_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; Na2HPO4, none, 50 mM; TCEP, [U-2H], 500 uM; iBET-762, none, 420 uM; D2O, [U-2H], 100%

sample_conditions_1: ionic strength: 150 mM; pH: 6.7 pD; pressure: 1 bar; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1

Software:

CYANA, Guntert P. - refinement

NMR spectrometers:

  • Bruker AVANCE III 800 MHz