BMRB Entry 18315

Name: NMR structure of FOXO3a transactivation domains (CR2C-CR3) in complex with CBP KIX domain (2l3b conformation)
Published: 2012-05-08

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PDB ID: 2lqi
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR18315
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR structure of FOXO3a transactivation domains (CR2C-CR3) in complex with CBP KIX domain (2l3b conformation)

Deposition date:

2012-03-06

Original release date:

2012-05-08

Authors:

Wang, Feng; Marshall, Christopher; Yamamoto, Kazuo; Li, Guang-Yao; Gasmi-Seabrook, Genevieve; Okada, Hitoshi; Mak, Tak; Ikura, Mitsuhiko

Citation:

Citation: Wang, Feng; Marshall, Christopher; Yamamoto, Kazuo; Li, Guang-Yao; Gasmi-Seabrook, Genevieve; Okada, Hitoshi; Mak, Tak; Ikura, Mitsuhiko. "Structures of KIX domain of CBP in complex with two FOXO3a transactivation domains reveal promiscuity and plasticity in coactivator recruitment." Proc. Natl. Acad. Sci. U.S.A. 109, 6078-6083 (2012).
PubMed: 22474372

Assembly members:

Assembly members:
KIX, polymer, 87 residues, 10353.954 Da.
CR2C-CR3, polymer, 52 residues, 5208.538 Da.

Natural source:

Natural source: Common Name: House Mouse Taxonomy ID: 10090 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mus musculus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
KIX: GVRKGWHEHVTQDLRSHLVH KLVQAIFPTPDPAALKDRRM ENLVAYAKKVEGDMYESANS RDEYYHLLAEKIYKIQKELE EKRRSRL
CR2C-CR3: GSMSHYGNQTLQDLLTSDSL SHSDGGGSGGGSGGGSLECD MESIIRSELMDA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	512
15N chemical shifts	124
1H chemical shifts	859

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	KIX	1
2	FOXO3a	2

Entities:

Entity 1, KIX 87 residues - 10353.954 Da.

Mouse CBP KIX domain G586-L672

1

GLY

VAL

ARG

LYS

GLY

TRP

HIS

GLU

HIS

VAL

2

THR

GLN

ASP

LEU

ARG

SER

HIS

LEU

VAL

HIS

3

LYS

LEU

VAL

GLN

ALA

ILE

PHE

PRO

THR

PRO

4

ASP

PRO

ALA

LEU

LYS

ASP

ARG

MET

5

GLU

ASN

LEU

VAL

ALA

TYR

ALA

LYS

VAL

6

GLU

GLY

ASP

MET

TYR

GLU

SER

ALA

ASN

SER

7

ARG

ASP

GLU

TYR

HIS

LEU

ALA

GLU

8

LYS

ILE

TYR

LYS

ILE

GLN

LYS

GLU

LEU

GLU

9

GLU

LYS

ARG

SER

ARG

LEU

Entity 2, FOXO3a 52 residues - 5208.538 Da.

GS: from expression vector MSHYGNQTLQDLLTSDSLSHSD: FOXO3a CR2C M462-D483 GGGSGGGSGGGS: Linker LECDMESIIRSELMDA: FOXO3a CR3 L620-A635

1

GLY

SER

MET

SER

HIS

TYR

GLY

ASN

GLN

THR

2

LEU

GLN

ASP

LEU

THR

SER

ASP

SER

LEU

3

SER

HIS

SER

ASP

GLY

SER

GLY

4

GLY

SER

GLY

SER

LEU

GLU

CYS

ASP

5

MET

GLU

SER

ILE

ARG

SER

GLU

LEU

MET

6

ASP

ALA

Samples:

sample_1: KIX, [U-100% 13C; U-100% 15N], 0.6 mM; FOXO3a 0.6 mM; MES 20 mM; sodium chloride 50 mM; DTT 1 mM; H2O 90%; D2O 10%

sample_2: KIX, [U-100% 13C; U-100% 15N], 0.6 mM; FOXO3a 0.6 mM; MES 20 mM; sodium chloride 50 mM; DTT 1 mM; D2O 100%

sample_3: FOXO3a, [U-100% 13C; U-100% 15N], 0.6 mM; KIX 0.6 mM; MES 20 mM; sodium chloride 50 mM; DTT 1 mM; H2O 90%; D2O 10%

sample_4: FOXO3a, [U-100% 13C; U-100% 15N], 0.6 mM; KIX 0.6 mM; MES 20 mM; sodium chloride 50 mM; DTT 1 mM; D2O 100%

sample_conditions_1: ionic strength: 0.05 M; pH: 6; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_3	isotropic	sample_conditions_1
3D HNCO	sample_3	isotropic	sample_conditions_1
3D HNCACB	sample_3	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_3	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_3	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_4	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_4	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_4	isotropic	sample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift assignment, structure solution

TALOS, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

Bruker Avance 800 MHz

BMRB	16851 18314 18694 18695 18314
PDB	1KDX 1SB0 2AGH 2KWF 2LQH 2LQI 2LXS 2LXT 2LQH 2LQI
DBJ	BAE06125 BAG65526 BAI45616
GB	AAB28651 AAC08447 AAC51331 AAC51770 AAH72594
PRF	1923401A
REF	NP_001020603 NP_001073315 NP_001157494 NP_001247644 NP_004371
SP	P45481 Q6JHU9 Q92793
TPG	DAA15549
AlphaFold	P45481 Q6JHU9 Q92793