BMRB Entry 30852

Name: [2]Catenane From MccJ25 Variant G12C G21C
Published: 2021-08-02

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PDB ID: 7ll7
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30852
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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:

[2]Catenane From MccJ25 Variant G12C G21C

Deposition date:

2021-02-03

Original release date:

2021-08-02

Authors:

Link, A.; Schroeder, H.

Citation:

Citation: Schroeder, H.; Zhang, Y.; Link, A.. "Dynamic covalent self-assembly of mechanically interlocked molecules solely made from peptides" Nat. Chem. 13, 850-857 (2021).
PubMed: 34426684

Assembly members:

Assembly members:
entity_1, polymer, 10 residues, 1034.102 Da.
entity_2, polymer, 11 residues, 1202.443 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: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GGAGHVPEYF
entity_2: VCIGTPISFYC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	125

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	2

Entities:

Entity 1, unit_1 10 residues - 1034.102 Da.

1

GLY

ALA

GLY

HIS

VAL

PRO

GLU

TYR

PHE

Entity 2, unit_2 11 residues - 1202.443 Da.

1

VAL

CYS

ILE

GLY

THR

PRO

ILE

SER

PHE

TYR

2

CYS

Samples:

sample_1: [2]catenane 1.03 mM; [2]catenane 1.03 mM

sample_conditions_1: ionic strength: 0 Not defined; pH: 6; pressure: 1 bar; temperature: 295 K

Experiments:

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

Software:

MestreLab (Mnova / MestReNova / MestReC) v14.1.0., Mestrelab Research - chemical shift assignment

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

NAMD v2.13, James C. Phillips, David J. Hardy, etc. - geometry optimization

NMR spectrometers:

Bruker AVANCE III 800 MHz