BMRB Entry 18501

Name: NEDD4L WW2 domain in complex with a Smad7 derived peptide.
Published: 2012-11-19

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PDB ID: 2lty
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR18501
MolProbity Validation Chart

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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:

NEDD4L WW2 domain in complex with a Smad7 derived peptide.

Deposition date:

2012-06-04

Original release date:

2012-11-19

Authors:

Macias, Maria; Aragon, Eric; Goerner, Nina; Xi, Qiaoran; Lopes, Tiago; Gao, Sheng; Massague, Joan

Citation:

Citation: Aragon, Eric; Goerner, Nina; Xi, Qiaoran; Gomes, Tiago; Gao, Sheng; Massague, Joan; Macias, Maria. "Structural Basis for the Versatile Interactions of Smad7 with Regulator WW Domains in TGF-beta Pathways" Structure 20, 1726-1736 (2012).
PubMed: 22921829

Assembly members:

Assembly members:
NEDD4LWW2, polymer, 34 residues, 3966.401 Da.
SMAD7, polymer, 15 residues, 1778.969 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: petM11

Entity Sequences (FASTA):

Entity Sequences (FASTA):
NEDD4LWW2: PGLPSGWEERKDAKGRTYYV NHNNRTTTWTRPIG
SMAD7: ELESPPPPYSRYPMD

Data sets:

assigned_chemical_shifts
- NEDD4LWW21
- SMAD71

Data type	Count
1H chemical shifts	327

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	NEDD4LWW2 domain	1
2	Smad7 derived peptide	2

Entities:

Entity 1, NEDD4LWW2 domain 34 residues - 3966.401 Da.

1

PRO

GLY

LEU

PRO

SER

GLY

TRP

GLU

ARG

2

LYS

ASP

ALA

LYS

GLY

ARG

THR

TYR

VAL

3

ASN

HIS

ASN

ARG

THR

TRP

THR

4

ARG

PRO

ILE

GLY

Entity 2, Smad7 derived peptide 15 residues - 1778.969 Da.

1

GLU

LEU

GLU

SER

PRO

TYR

SER

2

ARG

TYR

PRO

MET

ASP

Samples:

Homonuclear: NEDD4LWW2 1 mM; SMAD7 2 mM; TRIS, [U-100% 2H], 20 mM; sodium chloride 100 mM; H2O 90%; D2O 10%

15N13C: NEDD4LWW2, [U-100% 13C; U-100% 15N], 1 mM; SMAD7 3 mM; TRIS, [U-100% 2H], 20 mM; sodium chloride 100 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 7.2; pressure: 1 atm; temperature: 285 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	15N13C	isotropic	sample_conditions_1
2D 1H-1H TOCSY	Homonuclear	isotropic	sample_conditions_1
2D 1H-1H NOESY	Homonuclear	isotropic	sample_conditions_1
3D CBCA(CO)NH	15N13C	isotropic	sample_conditions_1
3D HNCACB	15N13C	isotropic	sample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection

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

CARA, Keller and Wuthrich - chemical shift assignment, peak picking

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

NMR spectrometers:

Bruker Avance 600 MHz

BMRB	17544 16923 18500 18502
PDB	1WR4 2LB2 2LTY 2DJY 2KXQ 2LTX 2LTY 2LTZ
GB	ABU94641 AAB81246 AAB81353 AAB81354 AAC25062 AAD41130
DBJ	BAG11040
EMBL	CAA04182 CAA04183 CAG12446 CDQ87305 CDQ93148
REF	NP_001036125 NP_001153135 NP_001177750 NP_001231104 NP_001268265
SP	O15105 O35253 O88406
TPG	DAA15864
AlphaFold	O15105 O35253 O88406