BMRB Entry 19292

Name: NMR solution structure of Pin1 WW domain mutant 5-1g
Published: 2013-06-24

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PDB ID: 2m9f
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19292
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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: NMR solution structure of Pin1 WW domain mutant 5-1g

Deposition date: 2013-06-07 Original release date: 2013-06-24

Authors: Enck, Sebastian; Chen, Wentao; Price, Joshua; Powers, Evan; Wong, Chi-Huey; Dyson, H.; Kelly, Jeffery

Citation: Chen, Wentao; Enck, Sebastian; Price, Joshua; Powers, David; Powers, Evan; Wong, Chi-Huey; Dyson, H.; Kelly, Jeffery. "The Structural and Energetic Basis of Carbohydrate-Aromatic Packing Interactions in Proteins" J. Am. Chem. Soc. ., .-..

Assembly members:
Pin_WW_Domain_Peptide, polymer, 33 residues, 3849.351 Da.
N-ACETYL-D-GLUCOSAMINE, non-polymer, 221.208 Da.

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

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
Pin_WW_Domain_Peptide: KLPPGWEKRMFANGTVYYFN HITNASQFERPSG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	243

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Pin1 WW domain mutant 5-1g	1
2	SUGAR (N-ACETYL-D-GLUCOSAMINE)	2

Entities:

Entity 1, Pin1 WW domain mutant 5-1g 33 residues - 3849.351 Da.

1

LYS

LEU

PRO

GLY

TRP

GLU

LYS

ARG

MET

2

PHE

ALA

ASN

GLY

THR

VAL

TYR

PHE

ASN

3

HIS

ILE

THR

ASN

ALA

SER

GLN

PHE

GLU

ARG

4

PRO

SER

GLY

Entity 2, SUGAR (N-ACETYL-D-GLUCOSAMINE) - C8 H15 N O6 - 221.208 Da.

1

NAG

Samples:

sample_1: Pin WW Domain Peptide 500 uM; sodium phosphate 50 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.08 M; pH: 6.5; pressure: 1 atm; temperature: 285 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - structure solution

NMR spectrometers:

Bruker DRX 600 MHz
Bruker DRX 750 MHz