BMRB Entry 18825

Name: Complex structure of C-terminal CFTR peptide and extended PDZ1 domain from NHERF1.
Published: 2013-04-22

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PDB ID: 2m0u
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18825
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Complex structure of C-terminal CFTR peptide and extended PDZ1 domain from NHERF1.

Deposition date:

2012-11-06

Original release date:

2013-04-22

Authors:

Bhattacharya, Shibani; Ju, Jeong; Cowburn, David; Bu, Zimei

Citation:

Citation: Bhattacharya, Shibani; Ju, Jeong Ho; Orlova, Natalia; Khajeh, Jahan Ali; Cowburn, David; Bu, Zimei. "Ligand-Induced Dynamic Changes in Extended PDZ Domains from NHERF1." J. Mol. Biol. 425, 2509-2528 (2013).
PubMed: 23583913

Assembly members:

Assembly members:
PDZ1, polymer, 117 residues, 12822.731 Da.
CFTR, polymer, 5 residues, 632.693 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: pET151/D-TOPO

Entity Sequences (FASTA):

Entity Sequences (FASTA):
PDZ1: GIDPFTMLPRLCCLEKGPNG YGFHLHGEKGKLGQYIRLVE PGSPAEKAGLLAGDRLVEVN GENVEKETHQQVVSRIRAAL NAVRLLVVDPETDEQLQKLG VQVREELLRAQEAPGQA
CFTR: QDTRL

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	481
15N chemical shifts	116
1H chemical shifts	832

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	extended PDZ1 domain from NHERF1	1
2	C-terminal CFTR peptide	2

Entities:

Entity 1, extended PDZ1 domain from NHERF1 117 residues - 12822.731 Da.

1

GLY

ILE

ASP

PRO

PHE

THR

MET

LEU

PRO

ARG

2

LEU

CYS

LEU

GLU

LYS

GLY

PRO

ASN

GLY

3

TYR

GLY

PHE

HIS

LEU

HIS

GLY

GLU

LYS

GLY

4

LYS

LEU

GLY

GLN

TYR

ILE

ARG

LEU

VAL

GLU

5

PRO

GLY

SER

PRO

ALA

GLU

LYS

ALA

GLY

LEU

6

LEU

ALA

GLY

ASP

ARG

LEU

VAL

GLU

VAL

ASN

7

GLY

GLU

ASN

VAL

GLU

LYS

GLU

THR

HIS

GLN

8

GLN

VAL

SER

ARG

ILE

ARG

ALA

LEU

9

ASN

ALA

VAL

ARG

LEU

VAL

ASP

PRO

10

GLU

THR

ASP

GLU

GLN

LEU

GLN

LYS

LEU

GLY

11

VAL

GLN

VAL

ARG

GLU

LEU

ARG

ALA

12

GLN

GLU

ALA

PRO

GLY

GLN

ALA

Entity 2, C-terminal CFTR peptide 5 residues - 632.693 Da.

1

GLN

ASP

THR

ARG

LEU

Samples:

sample_1: PDZ1, [U-99% 13C; U-99% 15N], 286 uM; TRIS 20 mM; sodium chloride 150 mM; DTT 0.5 mM; EDTA 0.5 mM; CFTR 275 uM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 150 mM; pH: 7.5; pressure: 1 atm; temperature: 288 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
4D 13C,15N NOESY	sample_1	isotropic	sample_conditions_1
4D 13C,13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
2D 13C,15N f1,f2-filtered NOESY	sample_1	isotropic	sample_conditions_1
2D 13C,15N f2-filtered NOESY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - collection, processing

CARA v1.5, Keller and Wuthrich - data analysis, peak picking

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

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

TALOS v1.01, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

Bruker Avance 900 MHz
Bruker Avance 800 MHz
Bruker Avance 700 MHz
Bruker Avance 500 MHz