BMRB Entry 19865

Name: LASSO PEPTIDE BASED INTEGRIN INHIBITOR: MICROCIN J25 VARIANT WITH RGDF SUBSTITUTION OF GLY12-ILE13-GLY14-THR15
Published: 2014-06-30

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PDB ID: 2mmt
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19865
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 RGDF SUBSTITUTION OF GLY12-ILE13-GLY14-THR15

Deposition date:

2014-03-18

Original release date:

2014-06-30

Authors:

Hegemann, J.; Zimmermann, M.; Knappe, T.; Xie, X.; Marahiel, M.

Citation:

Citation: Hegemann, Julian; De Simone, Mariarosaria; Zimmermann, Marcel; Knappe, Thomas; Xie, Xiulan; Di Leva, Francesco Saverio; Marinelli, Luciana; Novellino, Ettore; Zahler, Stefan; Kessler, Horst; Marahiel, Mohamed. "Rational improvement of the affinity and selectivity of integrin binding of grafted lasso peptides." J. Med. Chem. 57, 5829-5834 (2014).
PubMed: 24949551

Assembly members:

Assembly members:
MCCJ25(RGDF), polymer, 21 residues, 2274.514 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
MCCJ25(RGDF): GGAGHVPEYFVRGDFPISFY G

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	130

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MCCJ25(RGDF)	1

Entities:

Entity 1, MCCJ25(RGDF) 21 residues - 2274.514 Da.

1

GLY

ALA

GLY

HIS

VAL

PRO

GLU

TYR

PHE

2

VAL

ARG

GLY

ASP

PHE

PRO

ILE

SER

PHE

TYR

3

GLY

Samples:

sample_1: MCCJ25(RGDF) 12.6 mM; methanol 100%

sample_conditions_1: pH: 7.0; pressure: 1.0 atm; 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_2.1, GUNTERT, MUMENTHALER - refinement

NMR spectrometers:

BRUKER AVANCE 600 MHz