BMRB Entry 30896

Name: Structure of Hact-4
Published: 2022-07-28

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PDB ID: 7mj3
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30896
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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:

Structure of Hact-4

Deposition date:

2021-04-19

Original release date:

2022-07-28

Authors:

Schmidt, C.; Daly, N.

Citation:

Citation: Schmidt, Casey; Cooke, Ira; Wilson, David; Miller, David; Peigneur, Steve; Tytgat, Jan; Field, Matthew; Takjoo, Rozita; Smout, Michael; Loukas, Alex; Daly, Norelle. "Newly Discovered Peptides from the Coral Heliofungia actiniformis Show Structural and Functional Diversity" J. Nat. Prod. 85, 1789-1798 (2022).
PubMed: 35829679

Assembly members:

Assembly members:
entity_1, polymer, 44 residues, 4761.441 Da.

Natural source:

Natural source: Common Name: stony corals Taxonomy ID: 75303 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Heliofungia actiniformis

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XPRSHVDCPALHGQCQSLPC TYPLVFVGPDPFHCGPYPQF GCCA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	52
15N chemical shifts	7
1H chemical shifts	257

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 44 residues - 4761.441 Da.

1

PCA

PRO

ARG

SER

HIS

VAL

ASP

CYS

PRO

ALA

2

LEU

HIS

GLY

GLN

CYS

GLN

SER

LEU

PRO

CYS

3

THR

TYR

PRO

LEU

VAL

PHE

VAL

GLY

PRO

ASP

4

PRO

PHE

HIS

CYS

GLY

PRO

TYR

PRO

GLN

PHE

5

GLY

CYS

ALA

Samples:

sample_1: Hact-4 0.5 mM

sample_conditions_1: ionic strength: 1 Not defined; pH: 3.5; pressure: 1 atm; temperature: 290 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

TopSpin v3.98.13, Bruker Biospin - collection

CcpNmr Analysis v3.98.13, CCPN - data analysis

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

NMR spectrometers:

Bruker AVANCE 600 MHz

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