BMRB Entry 19585

Name: Solution structure of a computational designed dimer based on the engrailed homeodomain structure
Published: 2015-04-07

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PDB ID: 2mg4
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19585
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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 computational designed dimer based on the engrailed homeodomain structure

Deposition date:

2013-10-26

Original release date:

2015-04-07

Authors:

Mou, Yun; Huang, Po-Ssu; Hsu, Fang-Ciao; Huang, Shing-Jong; Mayo, Stephen

Citation:

Citation: Mou, Yun; Huang, Po-Ssu; Hsu, Fang-Ciao; Huang, Shing-Jong; Mayo, Stephen. "Computational design and experimental verification of a symmetric homodimer" Proc. Natl. Acad. Sci. U.S.A. ., .-..

Assembly members:

Assembly members:
entity, polymer, 66 residues, 8446.623 Da.

Natural source:

Natural source: Common Name: fruit fly Taxonomy ID: 7227 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Drosophila melanogaster

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET11a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: MEKRPRTEFSEEQKKALDLA FYFDRRLTPEWRRYLSQRLG LNEEQIERWFRRKEQQIGWS HPQFEK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	260
15N chemical shifts	63
1H chemical shifts	414

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	1

Entities:

Entity 1, entity_1 66 residues - 8446.623 Da.

1

MET

GLU

LYS

ARG

PRO

ARG

THR

GLU

PHE

SER

2

GLU

GLN

LYS

ALA

LEU

ASP

LEU

ALA

3

PHE

TYR

PHE

ASP

ARG

LEU

THR

PRO

GLU

4

TRP

ARG

TYR

LEU

SER

GLN

ARG

LEU

GLY

5

LEU

ASN

GLU

GLN

ILE

GLU

ARG

TRP

PHE

6

ARG

LYS

GLU

GLN

ILE

GLY

TRP

SER

7

HIS

PRO

GLN

PHE

GLU

LYS

Samples:

sample_1: entity, [U-100% 13C; U-100% 15N], 1.9 mg/mL; sodium chloride 100 mM; DTT 10 mM; sodium azide 0.02%; calcium chloride 5 mM; ammonium acetate 20 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.1 M; pH: 4.5; pressure: 1 atm; temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HNHA	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 HCCH-COSY	sample_1	isotropic	sample_conditions_1
3D HCACO	sample_1	isotropic	sample_conditions_1

Software:

ARIA, Linge, O'Donoghue and Nilges - structure solution

NMR spectrometers:

Bruker Avance 800 MHz