BMRB Entry 17058

Name: The structure of Ce(III)-Angiotensin II complex as obtained from NMR data and molecular dynamics calculations
Published: 2010-09-08

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17058

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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:

The structure of Ce(III)-Angiotensin II complex as obtained from NMR data and molecular dynamics calculations

Deposition date:

2010-07-13

Original release date:

2010-09-08

Authors:

D'Amelio, Nicola; Gaggelli, Elena; Mancini, Francesca; Molteni, Elena; Valensin, Daniela; Valensin, Gianni

Citation:

Citation: D'Amelio, Nicola; Gaggelli, Elena; Gaggelli, Nicola; Mancini, Francesca; Molteni, Elena; Valensin, Daniela; Valensin, Gianni. "The structure of Ce(III)-Angiotensin II complex as obtained from NMR and molecular dynamics calculations" J. Inorg. Biochem. 95, 225-229 (2003).
PubMed: 12763668

Assembly members:

Assembly members:
AngII, polymer, 6 residues, Formula weight is not available
CE, non-polymer, 140.116 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: obtained from a vendor

Entity Sequences (FASTA):

Entity Sequences (FASTA):
AngII: DRIHPF

Data sets:

binding_constants

Data type	Count
binding constants	3

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	AngII	1
2	CE	2

Entities:

Entity 1, AngII 6 residues - Formula weight is not available

1

ASP

ARG

ILE

HIS

PRO

PHE

Entity 2, CE - Ce - 140.116 Da.

1

CE

Samples:

sample_1: AngII 5.00 mM; CE0 – 0.05 M; H2O 90%; D2O 10%

sample_conditions_1: pD: 4.0; pressure: 1 atm; temperature: 318 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H ROESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1

Software:

DYANA, Guntert, Braun and Wuthrich - molecular dynamics calculations

NMR spectrometers:

Bruker Avance 600 MHz