BMRB Entry 7247

Name: Solution structure of a single chain diiron protein model
Published: 2008-08-13

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR7247

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution structure of a single chain diiron protein model

Deposition date:

2006-08-01

Original release date:

2008-08-13

Authors:

Liu, Weixia; Calhoun, Jennifer; Wand, A.; DeGrado, William

Citation:

Citation: Calhoun, Jennifer; Liu, Weixia; Spiegel, Katrin; Dal Peraro, Matteo; Klein, Michael; Valentine, Kathleen; Wand, A.; DeGrado, William. "Solution NMR Structure of a Designed Metalloprotein and Complementary Molecular Dynamics Refinement" Structure 16, 210-215 (2008).
PubMed: 18275812

Assembly members:

Assembly members:
Four-helix bundle model, DFsc, polymer, 115 residues, 65.409 Da.
ZN, non-polymer, 65.409 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: recombinant technology Vector: PET-24A

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Four-helix bundle model, DFsc: MDELRELLKAEQQAIKIYKE VLKKAKEGDEQELARLIQEI VKAEKQAVKVYKEAAEKARN PEKRQVIDKILEDEEKHIEW LKAASKQGNAEQFASLVQQI LQDEQRHVEEIEKKN

Data sets:

assigned_chemical_shifts
- chem_shift_list_1
coupling_constants
- J_coupling_list_1

Data type	Count
13C chemical shifts	531
15N chemical shifts	129
1H chemical shifts	775
coupling constants	107

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	di-Zn(II) DFsc	1
2	ZINC (II) ION, 1	2
3	ZINC (II) ION, 2	2

Entities:

Entity 1, di-Zn(II) DFsc 115 residues - 65.409 Da.

1

MET

ASP

GLU

LEU

ARG

GLU

LEU

LYS

ALA

2

GLU

GLN

ALA

ILE

LYS

ILE

TYR

LYS

GLU

3

VAL

LEU

LYS

ALA

LYS

GLU

GLY

ASP

GLU

4

GLN

GLU

LEU

ALA

ARG

LEU

ILE

GLN

GLU

ILE

5

VAL

LYS

ALA

GLU

LYS

GLN

ALA

VAL

LYS

VAL

6

TYR

LYS

GLU

ALA

GLU

LYS

ALA

ARG

ASN

7

PRO

GLU

LYS

ARG

GLN

VAL

ILE

ASP

LYS

ILE

8

LEU

GLU

ASP

GLU

LYS

HIS

ILE

GLU

TRP

9

LEU

LYS

ALA

SER

LYS

GLN

GLY

ASN

ALA

10

GLU

GLN

PHE

ALA

SER

LEU

VAL

GLN

ILE

11

LEU

GLN

ASP

GLU

GLN

ARG

HIS

VAL

GLU

12

ILE

GLU

LYS

ASN

Entity 2, ZINC (II) ION, 1 - Zn - 65.409 Da.

1

ZN

Samples:

DFsc: DueFerri, single chain, [U-13C; U-15N], 2 mM; Zn(II) Acetate 2.5 mM; Sodium acetat 50 mM; NaCl 10 mM; D2O 5%; H2O 95%

conditions_1: pH: 6.0; temperature: 308 K

Experiments:

Name	Sample	Sample state	Sample conditions
1H15N_HSQC	DFsc	not available	conditions_1
HNCBCA	DFsc	not available	conditions_1
CBCACONH	DFsc	not available	conditions_1
C(CO)_NH	DFsc	not available	conditions_1
HC(CO)_NH	DFsc	not available	conditions_1
1H13C_HSQC	DFsc	not available	conditions_1
HNHA	DFsc	not available	conditions_1
HCCHTOCSY	DFsc	not available	conditions_1
MECCTOCSY	DFsc	not available	conditions_1
HNCO	DFsc	not available	conditions_1
NOESYNHSQC	DFsc	not available	conditions_1
NOESYCHSQC	DFsc	not available	conditions_1

Software:

NMRPipe vlinux9, NIH -

SPARKY v3.110, UCSF -

NMR spectrometers:

VARIAN INOVA 750 MHz