BMRB Entry 21000

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PDB ID: 2mmw
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21000
MolProbity Validation Chart

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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:

Lasso peptide based integrin inhibitor: Microcin J25 variant with RGD substitution of Gly12-Ile13-Gly14

Deposition date:

2010-10-26

Original release date:

2012-02-07

Authors:

Knappe, Thomas; Linne, Uwe; Xie, Xiulan; Marahiel, Mohamed

Citation:

Citation: Knappe, Thomas; Manzenrieder, Florian; Mas-Moruno, Carlos; Linne, Uwe; Sasse, Florenz; Kessler, Horst; Xie, Xiulan; Marahie, Mohamed. "Introducing lasso peptides as molecular scaffolds for drug design: engineering of an integrin antagonist" Angew Chem Int Ed Engl. 50, 8714-8717 (2011).
PubMed: 21812076

Assembly members:

Assembly members:
MccJ25_RGD, polymer, 21 residues, 2208.39 Da.

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Eubacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
MccJ25_RGD: GGAGHVPEYFVRGDTPISFY G

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
conformer_family_coord_set
- ensemble_coordinates
coupling_constants
- coupling_constant_list_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	112
coupling constants	18

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MccJ25 RGD	1

Entities:

Entity 1, MccJ25 RGD 21 residues - 2208.39 Da.

1

GLY

ALA

GLY

HIS

VAL

PRO

GLU

TYR

PHE

2

VAL

ARG

GLY

ASP

THR

PRO

ILE

SER

PHE

TYR

3

GLY

Samples:

sample_1: MccJ25 RGD 11.6 mM; CD3OH 280 uL

sample_conditions_1: temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D DQF-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:

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Bruker Avance 600 MHz