BMRB Entry 30373

Name: Solution NMR structures of BRD4 ET domain with JMJD6 peptide
Published: 2017-12-06

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PDB ID: 6mnl
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30373
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution NMR structures of BRD4 ET domain with JMJD6 peptide

Deposition date: 2017-11-16 Original release date: 2017-12-06

Authors: Konuma, T.; Yu, D.; Zhao, C.; Ju, Y.; Sharma, R.; Ren, C.; Zhang, Q.; Zhou, M.; Zeng, L.

Citation: Konuma, T.; Yu, D.; Zhao, C.; Ju, Y.; Sharma, R.; Ren, C.; Zhang, Q.; Zhou, M.; Zeng, L.. "Structural Mechanism of the Oxygenase JMJD6 Recognition by the Extraterminal (ET) Domain of BRD4" To be published ., .-..

Assembly members:
entity_1, polymer, 83 residues, 9745.136 Da.
entity_2, polymer, 13 residues, 1797.156 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):
entity_1: SEEEDKCKPMSYEEKRQLSL DINKLPGEKLGRVVHIIQSR EPSLKNSNPDEIEIDFETLK PSTLRELERYVTSCLRKKRK PQA
entity_2: KWTLERLKRKYRN

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	343
15N chemical shifts	81
1H chemical shifts	662

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	2

Entities:

Entity 1, entity_1 83 residues - 9745.136 Da.

1

SER

GLU

ASP

LYS

CYS

LYS

PRO

MET

2

SER

TYR

GLU

LYS

ARG

GLN

LEU

SER

LEU

3

ASP

ILE

ASN

LYS

LEU

PRO

GLY

GLU

LYS

LEU

4

GLY

ARG

VAL

HIS

ILE

GLN

SER

ARG

5

GLU

PRO

SER

LEU

LYS

ASN

SER

ASN

PRO

ASP

6

GLU

ILE

GLU

ILE

ASP

PHE

GLU

THR

LEU

LYS

7

PRO

SER

THR

LEU

ARG

GLU

LEU

GLU

ARG

TYR

8

VAL

THR

SER

CYS

LEU

ARG

LYS

ARG

LYS

9

PRO

GLN

ALA

Entity 2, entity_2 13 residues - 1797.156 Da.

1

LYS

TRP

THR

LEU

GLU

ARG

LEU

LYS

ARG

LYS

2

TYR

ARG

ASN

Samples:

sample_1: entity_1 mM; entity_2 mM; DTT, [U-100% 2H], 2 mM; sodium chloride 100 mM; sodium phosphate 10 mM

sample_2: entity_1 mM; entity_2 mM; DTT, [U-100% 2H], 2 mM; sodium chloride 100 mM; sodium phosphate 10 mM

sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	not available	sample_conditions_1
3D HNCACB	sample_1	not available	sample_conditions_1
3D CBCA(CO)NH	sample_1	not available	sample_conditions_1
3D 1H-15N NOESY	sample_1	not available	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_2	not available	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_2	not available	sample_conditions_1
3D filtered 1H-13C NOESY aliphatic	sample_2	not available	sample_conditions_1
3D filtered 1H-13C NOESY aromatic	sample_2	not available	sample_conditions_1

Software:

ARIA v2.3, Linge, O'Donoghue and Nilges - refinement

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

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

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

ProcheckNMR, Laskowski and MacArthur - data analysis

TOPSPIN, Bruker Biospin - collection

NMR spectrometers:

Bruker Avance 900 MHz
Bruker Avance 800 MHz
Bruker Avance 600 MHz

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