BMRB Entry 26005

Name: Solution Structure of N-Allosylated Pin1 WW Domain
Published: 2016-06-03

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PDB ID: 2nc3
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR26005
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:

Solution Structure of N-Allosylated Pin1 WW Domain

Deposition date:

2016-03-20

Original release date:

2016-06-03

Authors:

Hsu, Che-Hsiung; Park, Sangho; Mortenson, David; Foley, Lachele; Wang, Xiaocong; Woods, Robert; Case, David; Powers, Evan; Wong, Chi-Huey; Dyson, Jane; Kelly, Jeffery

Citation:

Citation: Hsu, Che-Hsiung; Park, Sangho; Mortenson, David; Foley, Lachele; Wang, Xiaocong; Woods, Robert; Case, David; Powers, Evan; Wong, Chi-Huey; Dyson, Jane; Kelly, Jeffery. "The Dependence of Carbohydrate-Aromatic Interaction Strengths on the Structure of the Carbohydrate" J. Am. Chem. Soc. 138, 7636-7648 (2016).
PubMed: 27249581

Assembly members:

Assembly members:
entity, polymer, 33 residues, Formula weight is not available
D-ALLOPYRANOSE, non-polymer, 180.156 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: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: KLPPGWEKRMFANGTVYYFN HITNASQFERPSG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	235

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1
2	D-ALLOPYRANOSE	2

Entities:

Entity 1, entity 33 residues - Formula weight is not available

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, D-ALLOPYRANOSE - C6 H12 O6 - 180.156 Da.

1

ALL

Samples:

sample_1: Pin WW Domain Peptide 1.5 uM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 50 mM; 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 DQF-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