BMRB Entry 15536

Name: Solution structure of Engrailed homeodomain WT
Published: 2008-02-22

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PDB ID: 2jwt
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR15536
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution structure of Engrailed homeodomain WT

Deposition date:

2007-10-24

Original release date:

2008-02-22

Authors:

Religa, Tomasz

Citation:

Citation: Religa, Tomasz. "Comparison of multiple crystal structures with NMR data for engrailed homeodomain" J. Biomol. NMR 40, 189-202 (2008).
PubMed: 18274703

Assembly members:

Assembly members:
EnHD, polymer, 61 residues, 7470.631 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: pSEA100

Entity Sequences (FASTA):

Entity Sequences (FASTA):
EnHD: MDEKRPRTAFSSEQLARLKR EFNENRYLTERRRQQLSSEL GLNEAQIKIWFQNKRAKIKK S

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
coupling_constants
- coupling_constant_list_1
order_parameters
- order_parameter_list_1

Data type	Count
13C chemical shifts	199
15N chemical shifts	69
1H chemical shifts	465
coupling constants	45
order parameters	58

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	EnHD	1

Entities:

Entity 1, EnHD 61 residues - 7470.631 Da.

1

MET

ASP

GLU

LYS

ARG

PRO

ARG

THR

ALA

PHE

2

SER

GLU

GLN

LEU

ALA

ARG

LEU

LYS

ARG

3

GLU

PHE

ASN

GLU

ASN

ARG

TYR

LEU

THR

GLU

4

ARG

GLN

LEU

SER

GLU

LEU

5

GLY

LEU

ASN

GLU

ALA

GLN

ILE

LYS

ILE

TRP

6

PHE

GLN

ASN

LYS

ARG

ALA

LYS

ILE

LYS

7

SER

Samples:

U-15N: entity, [U-15N], 0.5 mM; d-sodium acetate 50 mM; sodium chloride 100 mM; H2O 93%; D2O 7%

U-D13C15N: entity, [U-13C; U-15N; ~70%-2H], 0.5 mM; d-sodium acetate 50 mM; sodium chloride 100 mM; H2O 93%; D2O 7%

278K: ionic strength: 145 mM; pH: 5.7; pressure: 1 atm; temperature: 278 K

298K: ionic strength: 145 mM; pH: 5.7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	U-15N	isotropic	278K
3D HNHA	U-15N	isotropic	278K
3D CBCA(CO)NH	U-D13C15N	isotropic	278K
Sidechain relaxation experiments	U-D13C15N	isotropic	298K
Backbone relaxation experiments	U-D13C15N	isotropic	298K

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY, Goddard - chemical shift assignment

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

Tensor v2, Dosset, P.; Hus, J-C; Blackledge, M.; Marion - backbone dynamics data analysis

NMR spectrometers:

Bruker DRX500 500 MHz

PDB	1ENH 1DU0 1ENH 1HDD 1P7I 1P7J 2JWT 2P81 3HDD
SWS	HMEN_DROME
BMRB	15520
DBJ	BAN82729 BAN82730 BAN82731
EMBL	CAA25906 CAA28436
GB	AAA65478 AAF58639 AAL39593 AAM68711 ACL84189
PRF	1102248B
REF	NP_523700 NP_725059 XP_001360552 XP_001958778 XP_001976053
SP	P02836 P09145
AlphaFold	P02836 P09145