BMRB Entry 16923

Name: Solution Structure of Smurf2 WW2 and WW3 bound to Smad7 PY peptide Smad7 PY motif containing peptide
Published: 2010-10-14

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PDB ID: 2kxq
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR16923
MolProbity Validation Chart

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

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Title: Solution Structure of Smurf2 WW2 and WW3 bound to Smad7 PY peptide Smad7 PY motif containing peptide PubMed: 20937913

Deposition date: 2010-05-11 Original release date: 2010-10-14

Authors: Chong, Andrew; Lin, Hong; Wrana, Jeff; Forman-Kay, Julie

Citation: Chong, P. Andrew; Lin, Hong; Wrana, Jeffrey; Forman-Kay, Julie. "Coupling of tandem Smad ubiquitination regulatory factor (Smurf) WW domains modulates target specificity." Proc. Natl. Acad. Sci. U.S.A. 107, 18404-18409 (2010).

Assembly members:
WW23, polymer, 90 residues, 10114.108 Da.
S7PY, polymer, 20 residues, 2190.426 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):
WW23: GPLGGSPPDLPEGYEQRTTQ QGQVYFLHTQTGVSTWHDPR VPRDLSNINCEELGPLPPGW EIRNTATGRVYFVDHNNRTT QFTDPRLSAN
S7PY: GPLGSELESPPPPYSRYPMD

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	369
15N chemical shifts	128
1H chemical shifts	720

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	2

Entities:

Entity 1, entity_1 90 residues - 10114.108 Da.

1	GLY	PRO	LEU	GLY	GLY	SER	PRO	PRO	ASP	LEU
2	PRO	GLU	GLY	TYR	GLU	GLN	ARG	THR	THR	GLN
3	GLN	GLY	GLN	VAL	TYR	PHE	LEU	HIS	THR	GLN
4	THR	GLY	VAL	SER	THR	TRP	HIS	ASP	PRO	ARG
5	VAL	PRO	ARG	ASP	LEU	SER	ASN	ILE	ASN	CYS
6	GLU	GLU	LEU	GLY	PRO	LEU	PRO	PRO	GLY	TRP
7	GLU	ILE	ARG	ASN	THR	ALA	THR	GLY	ARG	VAL
8	TYR	PHE	VAL	ASP	HIS	ASN	ASN	ARG	THR	THR
9	GLN	PHE	THR	ASP	PRO	ARG	LEU	SER	ALA	ASN

Entity 2, entity_2 20 residues - 2190.426 Da.

1		GLY	PRO	LEU	GLY	SER	GLU	LEU	GLU	SER	PRO
2		PRO	PRO	PRO	TYR	SER	ARG	TYR	PRO	MET	ASP

Samples:

sample_1: WW23, [U-100% 13C; U-100% 15N], 1.2 mM; S7PY, [U-100% 13C; U-100% 15N], 1.2 mM; NaCl 20 mM; NaPi 40 mM; EDTA 1 mM; NaAzide 0.05%; Benzamidine 0.5 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 235 mM; pH: 7.2; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D NC-NOESY (N and C simultaneous)	sample_1	isotropic	sample_conditions_1
HACAN	sample_1	isotropic	sample_conditions_1
3D CCC-TOCSY-NNH	sample_1	isotropic	sample_conditions_1
HBCBCGCDHD_ARO	sample_1	isotropic	sample_conditions_1
HBCBCGCDCDHE_ARO	sample_1	isotropic	sample_conditions_1

Software:

CNS v1.1, AT Brunger et al. - structure solution

NMR spectrometers:

Varian INOVA 500 MHz
Varian INOVA 500 MHz

PDB	2KXQ 2DJY 2KXQ
EMBL	CDQ73841
GB	EAW94194 ELW67486 ERE69223 ETE71876 KFQ44520
REF	XP_004946261 XP_005056211 XP_005738172 XP_006534001 XP_006912359

Biological Magnetic Resonance Data Bank