BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 36163

Title: Solution NMR structures of BRD4 first bromodomain with small compound MMQO   PubMed: 29343578

Deposition date: 2018-02-02 Original release date: 2018-03-02

Authors: Zeng, L.; Zhou, M.

Citation: Abner, E.; Stoszko, E.; Zeng, L.; Chen, H.; Izquierdo-Bouldstridge, A.; Konuma, T.; Zorita, E.; Fanunza, E.; Zhang, Q.; Mahmoudi, T.; Zhou, M.; Filion, G.; Jordon, A.. "A new quinoline BRD4 inhibitor targets a distinct latent HIV-1 reservoir for re-activation from other 'shock' drugs"  J. Virol. 92, e02056-17-e02056-17 (2018).

Assembly members:
Bromodomain-containing protein 4, polymer, 116 residues, 13947.143 Da.
8-methoxy-6-methylquinolin-4(1H)-one, non-polymer, 189.211 Da.

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

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
Bromodomain-containing protein 4: PNKPKRQTNQLQYLLRVVLK TLWKHQFAWPFQQPVDAVKL NLPDYYKIIKTPMDMGTIKK RLENNYYWNAQECIQDFNTM FTNCYIYNKPGDDIVLMAEA LEKLFLQKINELPTEE

Data sets:
Data typeCount
13C chemical shifts449
15N chemical shifts124
1H chemical shifts864

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_MQO2

Entities:

Entity 1, entity_1 116 residues - 13947.143 Da.

1   PROASNLYSPROLYSARGGLNTHRASNGLN
2   LEUGLNTYRLEULEUARGVALVALLEULYS
3   THRLEUTRPLYSHISGLNPHEALATRPPRO
4   PHEGLNGLNPROVALASPALAVALLYSLEU
5   ASNLEUPROASPTYRTYRLYSILEILELYS
6   THRPROMETASPMETGLYTHRILELYSLYS
7   ARGLEUGLUASNASNTYRTYRTRPASNALA
8   GLNGLUCYSILEGLNASPPHEASNTHRMET
9   PHETHRASNCYSTYRILETYRASNLYSPRO
10   GLYASPASPILEVALLEUMETALAGLUALA
11   LEUGLULYSLEUPHELEUGLNLYSILEASN
12   GLULEUPROTHRGLUGLU

Entity 2, entity_MQO - C11 H11 N O2 - 189.211 Da.

1   MQO

Samples:

sample_1: Bromodomain-containing protein 4, [U-13C; U-15N], 0.5 mM; NaCl 100 mM; sodium phosphate 10 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: pH: 7.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D 13C NOESYsample_1isotropicsample_conditions_1
3D 13 NOESY aromaticsample_1isotropicsample_conditions_1

Software:

ARIA, Linge, O'Donoghue and Nilges - refinement

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation

NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Bruker Avance 900 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts