BMRB Entry 34566

Name: NMR2 structure of BRD4-BD2 in complex with iBET-762
Published: 2022-02-25

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PDB ID: 7aqt
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34566
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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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)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: SEQLKCCSGILKEMFAKKHA AYAWPFYKPVDVEALGLHDY CDIIKHPMDMSTIKSKLEAR EYRDAQEFGADVRLMFSNCY KYNPPDHEVVAMARKLQDVF EMRFAKMPD

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	8
1H chemical shifts	41

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	2

Entities:

Entity 1, unit_1 109 residues - 12749.791 Da.

1

SER

GLU

GLN

LEU

LYS

CYS

SER

GLY

ILE

2

LEU

LYS

GLU

MET

PHE

ALA

LYS

HIS

ALA

3

ALA

TYR

ALA

TRP

PRO

PHE

TYR

LYS

PRO

VAL

4

ASP

VAL

GLU

ALA

LEU

GLY

LEU

HIS

ASP

TYR

5

CYS

ASP

ILE

LYS

HIS

PRO

MET

ASP

MET

6

SER

THR

ILE

LYS

SER

LYS

LEU

GLU

ALA

ARG

7

GLU

TYR

ARG

ASP

ALA

GLN

GLU

PHE

GLY

ALA

8

ASP

VAL

ARG

LEU

MET

PHE

SER

ASN

CYS

TYR

9

LYS

TYR

ASN

PRO

ASP

HIS

GLU

VAL

10

ALA

MET

ALA

ARG

LYS

LEU

GLN

ASP

VAL

PHE

11

GLU

MET

ARG

PHE

ALA

LYS

MET

PRO

ASP

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:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1

Software:

CYANA, Guntert P. - refinement

NMR spectrometers:

Bruker AVANCE III 800 MHz