BMRB Entry 51126

Name: Resonance assignment of the Shank1 PDZ domain
Published: 2021-10-14

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51126

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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:

Resonance assignment of the Shank1 PDZ domain

Deposition date:

2021-10-05

Original release date:

2021-10-14

Authors:

Santa, Anna; Czajlik, Andras; Peterfia, Balint; Batta, Gyula; Gaspari, Zoltan

Citation:

Citation: Santa, Anna; Czajlik, Andras; Batta, Gyula; Peterfia, Balint; Gaspari, Zoltan. "Resonance assignment of the Shank1 PDZ domain" Biomol. NMR Assign. 16, 121-127 (2022).
PubMed: 35083656

Assembly members:

Assembly members:
entity_1, polymer, 119 residues, Formula weight is not available

Natural source:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: modified pET-15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GSHMGSDYIIKEKTVLLQKK DSEGFGFVLRGAKAQTPIEE FTPTPAFPALQYLESVDEGG VAWRAGLRMGDFLIEVNGQN VVKVGHRQVVNMIRQGGNTL MVKVVMVTRHPDMDEAVHK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
heteronucl_T1_relaxation
- heteronucl_T1_relaxation_1
heteronucl_T2_relaxation
- heteronucl_T2_relaxation_1

Data type	Count
13C chemical shifts	418
15N chemical shifts	108
1H chemical shifts	656
T1 relaxation values	93
T2 relaxation values	93

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Shank1 PDZ	1

Entities:

Entity 1, Shank1 PDZ 119 residues - Formula weight is not available

The first four residues are not part of the native sequence. The first residue in the native sequence is Gly 654.

1

GLY

SER

HIS

MET

GLY

SER

ASP

TYR

ILE

2

LYS

GLU

LYS

THR

VAL

LEU

GLN

LYS

3

ASP

SER

GLU

GLY

PHE

GLY

PHE

VAL

LEU

ARG

4

GLY

ALA

LYS

ALA

GLN

THR

PRO

ILE

GLU

5

PHE

THR

PRO

THR

PRO

ALA

PHE

PRO

ALA

LEU

6

GLN

TYR

LEU

GLU

SER

VAL

ASP

GLU

GLY

7

VAL

ALA

TRP

ARG

ALA

GLY

LEU

ARG

MET

GLY

8

ASP

PHE

LEU

ILE

GLU

VAL

ASN

GLY

GLN

ASN

9

VAL

LYS

VAL

GLY

HIS

ARG

GLN

VAL

10

ASN

MET

ILE

ARG

GLN

GLY

ASN

THR

LEU

11

MET

VAL

LYS

VAL

MET

VAL

THR

ARG

HIS

12

PRO

ASP

MET

ASP

GLU

ALA

VAL

HIS

LYS

Samples:

sample_1: Shank1 PDZ domain, [U-100% 13C; U-100% 15N], 200 ± 5 uM; NaPi 50 mM; NaCl 20 mM; NaN3 0.02%

sample_2: Shank1 PDZ domain, [U-100% 15N], 85 ± 5 uM; NaPi 50 mM; NaCl 20 mM; NaN3 0.02%

sample_conditions_1: ionic strength: 0.02 M; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CACB	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
2D HBCBCGCDHD	sample_1	isotropic	sample_conditions_1
2D HBCBCGCDCEHE	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
T1/R1 relaxation	sample_2	isotropic	sample_conditions_1
T2/R2 relaxation	sample_2	isotropic	sample_conditions_1

Software:

TOPSPIN - processing

CARA - chemical shift assignment

CcpNMR v2.5.2 - chemical shift assignment

TALOS-N - data analysis

NMRFAM-SPARKY - data analysis

NMR spectrometers:

Bruker AVANCE III 700 MHz

SP	Q9WV48
AlphaFold	Q9WUE8