BMRB Entry 34583

Title:
NMR2 structure of TRIM24-BD in complex with a precursor of IACS-9571
Deposition date:
2020-12-14
Original release date:
2022-01-07
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, 106 residues, 12578.429 Da.
entity_T52, non-polymer, 615.718 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
1H chemical shifts62

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 106 residues - 12578.429 Da.

1   THRPROILEASPLYSARGLYSCYSGLUARG
2   LEULEULEUPHELEUTYRCYSHISGLUMET
3   SERLEUALAPHEGLNASPPROVALPROLEU
4   THRVALPROASPTYRTYRLYSILEILELYS
5   ASNPROMETASPLEUSERTHRILELYSLYS
6   ARGLEUGLNGLUASPTYRSERMETTYRSER
7   LYSPROGLUASPPHEVALALAASPPHEARG
8   LEUILEPHEGLNASNCYSALAGLUPHEASN
9   GLUPROASPSERGLUVALALAASNALAGLY
10   ILELYSLEUGLUASNTYRPHEGLUGLULEU
11   LEULYSASNLEUTYRPRO

Entity 2, unit_2 - C30 H39 N4 O8 S - 615.718 Da.

1   T52

Samples:

sample_1: TRIM24-BD, [U-13C; U-15N], 1.1 mM; HEPES, [U-2H], 50 mM; sodium chloride 100 mM; TCEP 1 mM; D2O, [U-2H], 10%; entity_T52 1.1 mM

sample_2: HEPES, [U-2H], 50 mM; sodium chloride 100 mM; TCEP 1 mM; D2O, [U-2H], 10%; entity_T52 1.1%

sample_conditions_1: ionic strength: 150 mM; pH: 7.4; pressure: 1 bar; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-1H COSYsample_2isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

CARA, Keller and Wuthrich - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker AVANCE 800 MHz