BMRB Entry 17543

Name: Structure of the second domain of human Smurf1 in complex with a human Smad1 derived peptide containing a PY motif
Published: 2011-06-23

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PDB ID: 2lb1
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17543
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Structure of the second domain of human Smurf1 in complex with a human Smad1 derived peptide containing a PY motif PubMed: 21685363

Deposition date: 2011-03-22 Original release date: 2011-06-23

Authors: Macias, Maria; Aragon, Eric; Goerner, Nina; Zaromytidou, Alexia-Ileana; Xi, Qiaoran; Escobedo, Albert; Massague, Joan

Citation: Aragon, Eric; Goerner, Nina; Zaromytidou, Alexia-Ileana; Xi, Qiaoran; Escobedo, Albert; Massague, Joan; Macias, Maria. "A Smad action turnover switch operated by WW domain readers of a phosphoserine code." Genes Dev. 25, 1275-1288 (2011).

Assembly members:
human Smurf1, polymer, 35 residues, 4032.543 Da.
human Smad1 derived peptide, polymer, 13 residues, 1408.524 Da.

Natural source: Common Name: human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

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

Entity Sequences (FASTA):
human Smurf1: LGPLPPGWEVRSTVSGRIYF VDHNNRTTQFTDPRL
human Smad1 derived peptide: DTPPPAYLPPEDP

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	44
15N chemical shifts	17
1H chemical shifts	296

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	human Smurf1	1
2	human Smad1 derived peptide	2

Entities:

Entity 1, human Smurf1 35 residues - 4032.543 Da.

1

LEU

GLY

PRO

LEU

PRO

GLY

TRP

GLU

VAL

2

ARG

SER

THR

VAL

SER

GLY

ARG

ILE

TYR

PHE

3

VAL

ASP

HIS

ASN

ARG

THR

GLN

PHE

4

THR

ASP

PRO

ARG

LEU

Entity 2, human Smad1 derived peptide 13 residues - 1408.524 Da.

1

ASP

THR

PRO

ALA

TYR

LEU

PRO

2

GLU

ASP

PRO

Samples:

H: Smurf1 1 mM; Smad1 3 mM; sodium phosphate 20 mM; sodium chloride 100 mM; sodium azide 2 mM; H2O 90%; D2O 10%

15N: Smurf1, [U-100% 15N], 1 mM; Smad1 3 mM; sodium phosphate 20 mM; sodium chloride 100 mM; sodium azide 2 mM; H2O 90%; D2O 10%

15N13C: Smurf1, [U-100% 13C; U-100% 15N], 1 mM; Smad1 3 mM; sodium phosphate 20 mM; sodium chloride 100 mM; sodium azide 2 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.420 M; pH: 7; pressure: 1 atm; temperature: 285 K

Experiments:

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

Software:

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

XEASY, Bartels et al. - chemical shift assignment

TOPSPIN, Bruker Biospin - collection

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

NMR spectrometers:

Bruker DRX 600 MHz

BMRB	18500
PDB	2LB1 2LTX
DBJ	BAB13451 BAB29770 BAE32623 BAG11347
GB	AAC62434 AAF08298 AAH29097 AAI36805 AAI44415
REF	NP_001033716 NP_001103068 NP_001186776 NP_001244560 NP_065162
SP	Q9CUN6 Q9HCE7
TPG	DAA15146

Biological Magnetic Resonance Data Bank