BMRB Entry 17392

Name: NMR Solution structures of CBP bromodomain with small molucule J28
Published: 2011-02-09

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PDB ID: 2l84
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17392
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR Solution structures of CBP bromodomain with small molucule J28

Deposition date:

2011-01-03

Original release date:

2011-02-09

Authors:

Borah, Jagat; Mujtaba, Shiraz; Karakikes, Ioannis; Zeng, Lei; Muller, Michaela; Patel, Jigneshkumar; Moshkina, Natasha; Morohashi, Keita; Zhang, Weijia; Gerona-Navarro, Guillermo; Hajjar, Roger; Zhou, Ming-Ming

Citation:

Citation: Borah, Jagat; Mujtaba, Shiraz; Karakikes, Ioannis; Zeng, Lei; Muller, Michaela; Patel, Jigneshkumar; Moshkina, Natasha; Morohashi, Keita; Zhang, Weijia; Gerona-Navarro, Guillermo; Hajjar, Roger; Zhou, Ming-Ming. "A Small Molecule Binding to the Coactivator CREB-Binding Protein Blocks Apoptosis in Cardiomyocytes." Chem. Biol. 18, 531-541 (2011).
PubMed: 21513889

Assembly members:

Assembly members:
entity_1, polymer, 121 residues, 14418.670 Da.
J28, non-polymer, 335.378 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 Vector: PET15B

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GSHMRKKIFKPEELRQALMP TLEALYRQDPESLPFRQPVD PQLLGIPDYFDIVKNPMDLS TIKRKLDTGQYQEPWQYVDD VWLMFNNAWLYNRKTSRVYK FCSKLAEVFEQEIDPVMQSL G

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list

Data type	Count
13C chemical shifts	442
15N chemical shifts	122
1H chemical shifts	849

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CBP bromodomain	1
2	J28	2

Entities:

Entity 1, CBP bromodomain 121 residues - 14418.670 Da.

1

GLY

SER

HIS

MET

ARG

LYS

ILE

PHE

LYS

2

PRO

GLU

LEU

ARG

GLN

ALA

LEU

MET

PRO

3

THR

LEU

GLU

ALA

LEU

TYR

ARG

GLN

ASP

PRO

4

GLU

SER

LEU

PRO

PHE

ARG

GLN

PRO

VAL

ASP

5

PRO

GLN

LEU

GLY

ILE

PRO

ASP

TYR

PHE

6

ASP

ILE

VAL

LYS

ASN

PRO

MET

ASP

LEU

SER

7

THR

ILE

LYS

ARG

LYS

LEU

ASP

THR

GLY

GLN

8

TYR

GLN

GLU

PRO

TRP

GLN

TYR

VAL

ASP

9

VAL

TRP

LEU

MET

PHE

ASN

ALA

TRP

LEU

10

TYR

ASN

ARG

LYS

THR

SER

ARG

VAL

TYR

LYS

11

PHE

CYS

SER

LYS

LEU

ALA

GLU

VAL

PHE

GLU

12

GLN

GLU

ILE

ASP

PRO

VAL

MET

GLN

SER

LEU

13

GLY

Entity 2, J28 - C15 H17 N3 O4 S - 335.378 Da.

1

J28

Samples:

sample_2: entity_1, [U-100% 13C; U-100% 15N], 0.5 mM; J28 3.0 mM; sodium phosphate 100 mM; DTT, [U-100% 2H], 3 mM; D2O 100 mM

sample_1: entity_1, [U-99% 13C; U-99% 15N], 0.5 mM; J28 3.0 mM; sodium phosphate 100 mM; DTT, [U-100% 2H], 3 mM; H2O 90%; D2O 10%

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

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CACB	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_2	isotropic	sample_conditions_1
3D 13C-Edited-13C/15N-filtered NOESY	sample_2	isotropic	sample_conditions_1

Software:

ARIA v2.2, Linge, O'Donoghue and Nilges - refinement

NMRPipe v2.3, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - chemical shift calculation, processing

NMRView v5.04, Johnson, One Moon Scientific - data analysis, peak picking

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

NMR spectrometers:

Bruker Avance 900 MHz
Bruker Avance 800 MHz
Bruker Avance 600 MHz
Bruker DRX 500 MHz

BMRB	17393
PDB	1JSP 2D82 2L84 2L85 2RNY 3DWY 3P1C 3P1D 3P1E 3P1F 3SVH 4A9K 4N3W 4N4F 4NR4 4NR5 4NR6 4NR7 4NYV 4NYW 4NYX 4OUF 4TQN 4TS8
DBJ	BAE06125 BAG65526 BAI45616
GB	AAB28651 AAC51331 AAC51770 AAH72594 AAI72737
PRF	1923401A
REF	NP_001020603 NP_001073315 NP_001157494 NP_001247644 NP_004371
SP	P45481 Q6JHU9 Q92793
TPG	DAA15549
AlphaFold	Q92793 P45481 Q6JHU9