BMRB Entry 21028

Name: MDCSGCSRPG-Zn-water complex from acidic conditions
Published: 2013-03-22

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21028

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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:

MDCSGCSRPG-Zn-water complex from acidic conditions

Deposition date:

2012-08-02

Original release date:

2013-03-22

Authors:

Shoshan, Michal; Shalev, Deborah; Tshuva, Edit

Citation:

Citation: Shoshan, Michal; Shalev, Deborah; Tshuva, Edit. "Peptide Models of Cu(I) and Zn(II) Metallochaperones: The Effect of pH on Coordination and Mechanistic Implications." Inorg. Chem. 52, 2993-3000 (2013).
PubMed: 23458158

Assembly members:

Assembly members:
MDCSGCSRPG+Zn-H2O_acidic, polymer, 10 residues, Formula weight is not available
20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II), non-polymer, 642.051 Da.
WATER, water, 18.015 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):
MDCSGCSRPG+Zn-H2O_acidic: MDCSGCSRPG

Data sets:

assigned_chemical_shifts
- MDCSGCSRPG+Zn_from_acidic
conformer_family_coord_set

Data type	Count
1H chemical shifts	48

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MDCSGCSRPG	1
2	Zn(II)	2
3	H2O	3

Entities:

Entity 1, MDCSGCSRPG 10 residues - Formula weight is not available

1

MET

ASP

CYS

SER

GLY

CYS

SER

ARG

PRO

GLY

Entity 2, Zn(II) - C34 H32 N4 O5 Zn - 642.051 Da.

1

ZEM

Entity 3, H2O - 18.015 Da.

1

HOH

Samples:

sample_1: MDCSGCSRPG 4.0 mM; ZnCl2 4.0 mM; DMSO, [U-2H], 90%; H2O 10%

sample_conditions_1: pH*: 3.0; temperature: 298 K

Experiments:

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

Software:

TOPSPIN v1.3, Bruker Biospin, Chimera UCSF, Goddard, Koradi, Billeter and Wuthrich, Schwieters, Kuszewski, Tjandra and Clore - chemical shift assignment, collection, data analysis, peak picking, processing, refinement, structure solution

NMR spectrometers:

Bruker AVANCE DMX 600 MHz