BMRB Entry 20084

Name: DIRHODIUM PEPTIDE COMPLEX
Published: 2010-03-01

Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR20084

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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:

DIRHODIUM PEPTIDE COMPLEX

Deposition date:

2009-07-14

Original release date:

2010-03-01

Authors:

Zaykov, Alexander; Ball, Zach; MacKenzie, Kevin

Citation:

Citation: Zaykov, Alexander; MacKenzie, Kevin; Ball, Zachary. "Controlling peptide structure with coordination chemistry: robust and reversible peptide-dirhodium ligation." Chem.--Eur. J. 15, 8961-8965 (2009).
PubMed: 19637261

Assembly members:

Assembly members:
Zinc_Finger_Based_Peptide, polymer, 13 residues, Formula weight is not available
RH3, non-polymer, 102.906 Da.
ACT, non-polymer, 59.044 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: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Zinc_Finger_Based_Peptide: PFADSIDGRKFAX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	44
1H chemical shifts	90

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Peptide	1
2	Rhodium, 1	2
3	Rhodium, 2	2
4	ACETATE ION, 1	3
5	ACETATE ION, 2	3

Entities:

Entity 1, Peptide 13 residues - Formula weight is not available

1

PRO

PHE

ALA

ASP

SER

ILE

ASP

GLY

ARG

LYS

2

PHE

ALA

NH2

Entity 2, Rhodium, 1 - Rh - 102.906 Da.

1

RH3

Entity 3, ACETATE ION, 1 - C2 H3 O2 - 59.044 Da.

1

ACT

Samples:

sample_1: Zinc Finger Based Peptide 6 mM; sodium acetate 0.23 M; H2O 90%; D2O 10%; Rhodium 12 mM

sample_conditions_1: pH: 5.5; temperature: 293 K

Experiments:

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

Software:

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY, Goddard - chemical shift assignment, peak picking

CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - geometry optimization

NMR spectrometers:

Varian INOVA 500 MHz