BMRB Entry 16277

Name: Solution structure of the Actuator domain of the copper-transporting ATPase ATP7A
Published: 2009-09-04

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PDB ID: 2kij
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16277
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure of the Actuator domain of the copper-transporting ATPase ATP7A PubMed: 19645496

Deposition date: 2009-05-06 Original release date: 2009-09-04

Authors: Banci, Lucia; Bertini, Ivano; Cantini, Francesca; Migliardi, Manuele; Nushi, Fiorentin; Natile, Giovanni; Rosato, Antonio

Citation: Banci, Lucia; Bertini, Ivano; Cantini, Francesca; Migliardi, Manuele; Nushi, Fiorentin; Natile, Giovanni; Rosato, Antonio. "SOLUTION STRUCTURES OF THE ACTUATOR DOMAIN OF ATP7A AND ATP7B, THE MENKES AND WILSON DISEASE PROTEINS" J. Biol. Chem. 48, 7849-7855 (2009).

Assembly members:
Actd, polymer, 119 residues, Formula weight is not available

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

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

Entity Sequences (FASTA):
Actd: SEALAKLISLQATEATIVTL DSDNILLSEEQVDVELVQRG DIIKVVPGGKFPVDGRVIEG HSMVDESLITGEAMPVAKKP GSTVIAGSINQNGSLLICAT HVGADTTLSQIVKLVEEAQ

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	494
15N chemical shifts	122
1H chemical shifts	834

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Actd	1

Entities:

Entity 1, Actd 119 residues - Formula weight is not available

Residues GSFTM at the N-terminus represent a non-native tag and they have been removed from the coordinates file

1

SER

GLU

ALA

LEU

ALA

LYS

LEU

ILE

SER

LEU

2

GLN

ALA

THR

GLU

ALA

THR

ILE

VAL

THR

LEU

3

ASP

SER

ASP

ASN

ILE

LEU

SER

GLU

4

GLN

VAL

ASP

VAL

GLU

LEU

VAL

GLN

ARG

GLY

5

ASP

ILE

LYS

VAL

PRO

GLY

LYS

6

PHE

PRO

VAL

ASP

GLY

ARG

VAL

ILE

GLU

GLY

7

HIS

SER

MET

VAL

ASP

GLU

SER

LEU

ILE

THR

8

GLY

GLU

ALA

MET

PRO

VAL

ALA

LYS

PRO

9

GLY

SER

THR

VAL

ILE

ALA

GLY

SER

ILE

ASN

10

GLN

ASN

GLY

SER

LEU

ILE

CYS

ALA

THR

11

HIS

VAL

GLY

ALA

ASP

THR

LEU

SER

GLN

12

ILE

VAL

LYS

LEU

VAL

GLU

ALA

GLN

Samples:

sample_1: Actd 0.2-0.3 ± 0.05 mM; H2O 90%; D2O 10%; phosphate 50 mM; arginine 50 mM; glutamate 50 mM; DTT 1 mM

sample_3: Actd, [U-13C; U-15N], 0.2-0.3 ± 0.05 mM; H2O 90%; D2O 10%; phosphate 50 mM; arginine 50 mM; glutamate 50 mM; DTT 1 mM

sample_2: Actd, [U-15N], 0.2-0.3 ± 0.05 mM; H2O 90%; D2O 10%; phosphate 50 mM; arginine 50 mM; glutamate 50 mM; DTT 1 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_3	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	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 HCCH-TOCSY	sample_3	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_3	isotropic	sample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - collection, processing

CARA, Keller and Wuthrich - chemical shift assignment

XEASY, Bartels et al. - data analysis

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement

NMR spectrometers:

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

PDB	2KIJ
DBJ	BAF62333
EMBL	CAB08162 CAB94714
GB	AAA35580 AAA96010 AAB39918 AAI56438 EAW98605
REF	NP_000043 NP_001179781 NP_001269153 XP_002720177 XP_002806338
SP	P49015 Q04656
TPG	DAA12973

Biological Magnetic Resonance Data Bank