BMRB Entry 30307

Name: Impact of IR active probes on PDZ3 and its ligand binding studied by NMR and X-ray crystallography
Published: 2017-12-08

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PDB ID: 5w72
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30307
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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: Impact of IR active probes on PDZ3 and its ligand binding studied by NMR and X-ray crystallography PubMed: 28950050

Deposition date: 2017-06-19 Original release date: 2017-12-08

Authors: Lehner, F.; Kudlinzki, D.; Schwalbe, H.; Silvers, R.

Citation: Lehner, F.; Kudlinzki, D.; Richter, C.; Muller-Werkmeister, H.; Eberl, K.; Bredenbeck, J.; Schwalbe, H.; Silvers, R.. "Impact of Azidohomoalanine Incorporation on Protein Structure and Ligand Binding." Chembiochem 18, 2340-2350 (2017).

Assembly members:
entity_1, polymer, 102 residues, 11006.229 Da.

Natural source: Common Name: Rat Taxonomy ID: 10116 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Rattus norvegicus

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):
entity_1: FLGEEDIPREPRRIVIHRGS TGLGFNIIGGEDGEGIFISF XLAGGPADLSGELRKGDQIL SVNGVDLRNASHEQAAIALK NAGQTVTIIAQYKPEEYSRF EA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	313
15N chemical shifts	92
1H chemical shifts	614

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 102 residues - 11006.229 Da.

1

PHE

LEU

GLY

GLU

ASP

ILE

PRO

ARG

GLU

2

PRO

ARG

ILE

VAL

ILE

HIS

ARG

GLY

SER

3

THR

GLY

LEU

GLY

PHE

ASN

ILE

GLY

4

GLU

ASP

GLY

GLU

GLY

ILE

PHE

ILE

SER

PHE

5

AZH

LEU

ALA

GLY

PRO

ALA

ASP

LEU

SER

6

GLY

GLU

LEU

ARG

LYS

GLY

ASP

GLN

ILE

LEU

7

SER

VAL

ASN

GLY

VAL

ASP

LEU

ARG

ASN

ALA

8

SER

HIS

GLU

GLN

ALA

ILE

ALA

LEU

LYS

9

ASN

ALA

GLY

GLN

THR

VAL

THR

ILE

ALA

10

GLN

TYR

LYS

PRO

GLU

TYR

SER

ARG

PHE

11

GLU

ALA

Samples:

sample_1: PDZ3, [U-98% 13C; U-98% 15N], 0.5 mM; sodium phosphate 50 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6.8; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	not available	sample_conditions_1
2D 1H-1H NOESY	sample_1	not available	sample_conditions_1
3D 1H-15N NOESY	sample_1	not available	sample_conditions_1
3D 1H-13C NOESY	sample_1	not available	sample_conditions_1
2D 13C-15N df-NOESY	sample_1	not available	sample_conditions_1
3D 15N edited 13C-15N df-NOESY	sample_1	not available	sample_conditions_1
3D 13C edited 13C-15N df-NOESY	sample_1	not available	sample_conditions_1
3D HNCACB	sample_1	not available	sample_conditions_1
3D HCCCONH	sample_1	not available	sample_conditions_1
3D HNHA	sample_1	not available	sample_conditions_1
3D HNCO	sample_1	not available	sample_conditions_1

Software:

CYANA v3.97, Guentert, P. - structure calculation

SPARKY, Goddard - chemical shift assignment

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker Avance III HD 700 MHz
Bruker DRX 800 MHz
Bruker Avance III HD 800 MHz
Bruker Avance III HD 600 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts