BMRB Entry 34899

Name: NMR solution structure of the CysD2 domain of MUC2
Published: 2024-04-10

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PDB ID: 8s03
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34899
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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:

NMR solution structure of the CysD2 domain of MUC2

Deposition date:

2024-02-13

Original release date:

2024-04-10

Authors:

Recktenwald, C.; Karlsson, B.; Garcia-Bonnete, M.; Katona, G.; Jensen, M.; Lymer, R.; Baeckstroem, M.; Johansson, M.; Hansson, G.; Trillo-Muyo, S.

Citation:

Citation: Recktenwald, C.; Karlsson, B.; Garcia-Bonnete, M.; Katona, G.; Jensen, M.; Lymer, R.; Baeckstroem, M.; Johansson, M.; Hansson, G.; Trillo-Muyo, S.. "The second CysD domain of MUC2 and role in mucin organization by transglutaminase-based cross-linking" .

Assembly members:

Assembly members:
entity_1, polymer, 142 residues, 15221.124 Da.
entity_CA, non-polymer, 40.078 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: recombinant technology Host organism: Cricetulus griseus

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: DAAQPARRAVRSSSELTSEQ KLISEEDLSSPCVPLCNWTG WLDSGKPNFHKPGGDTELIG DVCGPGWAANISCRATMYPD VPIGQLGQTVVCDVSVGLIC KNEDQKPGGVIPMAFCLNYE INVQCCECVTQPTTMTTTTT EN

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	237
15N chemical shifts	74
1H chemical shifts	501

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	2

Entities:

Entity 1, unit_1 142 residues - 15221.124 Da.

1

ASP

ALA

GLN

PRO

ALA

ARG

ALA

VAL

2

ARG

SER

GLU

LEU

THR

SER

GLU

GLN

3

LYS

LEU

ILE

SER

GLU

ASP

LEU

SER

4

PRO

CYS

VAL

PRO

LEU

CYS

ASN

TRP

THR

GLY

5

TRP

LEU

ASP

SER

GLY

LYS

PRO

ASN

PHE

HIS

6

LYS

PRO

GLY

ASP

THR

GLU

LEU

ILE

GLY

7

ASP

VAL

CYS

GLY

PRO

GLY

TRP

ALA

ASN

8

ILE

SER

CYS

ARG

ALA

THR

MET

TYR

PRO

ASP

9

VAL

PRO

ILE

GLY

GLN

LEU

GLY

GLN

THR

VAL

10

VAL

CYS

ASP

VAL

SER

VAL

GLY

LEU

ILE

CYS

11

LYS

ASN

GLU

ASP

GLN

LYS

PRO

GLY

VAL

12

ILE

PRO

MET

ALA

PHE

CYS

LEU

ASN

TYR

GLU

13

ILE

ASN

VAL

GLN

CYS

GLU

CYS

VAL

THR

14

GLN

PRO

THR

MET

THR

15

GLU

ASN

Entity 2, unit_2 - Ca - 40.078 Da.

1

CA

Samples:

sample_1: cysD2, 1H, 0.7 ± 0.05 mM

sample_2: cysD2, [U-100% 13C; U-100% 15N], 0.3 ± 0.05 mM

sample_3: cysD2, 15N Cysteine, 15N Valine, 0.6 ± 0.05 mM

sample_conditions_1: ionic strength: 100 mM; pH: 7; pressure: 1 atm; temperature: 318 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	anisotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	anisotropic	sample_conditions_1
3D HNCA	sample_2	anisotropic	sample_conditions_1
3D HN(CO)CA	sample_2	anisotropic	sample_conditions_1
3D HNCACB	sample_2	anisotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	anisotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_2	anisotropic	sample_conditions_1
3D 1H-15N NOESY	sample_2	anisotropic	sample_conditions_1
2D 1H-13C HSQC15	sample_3	anisotropic	sample_conditions_1

Software:

CcpNmr Analysis v2.4.2, CCPN - chemical shift assignment, peak picking

TopSpin, Bruker Biospin - processing

YASARA v2.5, Yasaara inc. - refinement

CYANA v3.0, Peter Guentert - structure calculation

NMR spectrometers:

Bruker AVANCE III HD 900 MHz
Bruker AVANCE III HD 800 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks