BMRB Entry 30849

Name: Omega ester peptide pre-fuscimiditide
Published: 2022-02-04

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PDB ID: 7li2
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30849
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:

Omega ester peptide pre-fuscimiditide

Deposition date:

2021-01-26

Original release date:

2022-02-04

Authors:

Link, A.; Elashal, H.

Citation:

Citation: Elashal, Hader; Koos, Joseph; Cheung-Lee, Wai Ling; Choi, Brian; Cao, Li; Richardson, Michelle; White, Heather; Link, A James. "Biosynthesis and characterization of fuscimiditide, an aspartimidylated graspetide" Nat. Chem. 14, 1325-1334 (2022).
PubMed: 35982233

Assembly members:

Assembly members:
entity_1, polymer, 22 residues, 2382.583 Da.

Natural source:

Natural source: Common Name: Thermobifida fusca (strain YX) Taxonomy ID: 269800 Superkingdom: Bacteria Kingdom: not available Genus/species: Thermobifida fusca

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: AGTMRVTYPDGQKPGQSDVE KD

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	136

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 22 residues - 2382.583 Da.

1

ALA

GLY

THR

MET

ARG

VAL

THR

TYR

PRO

ASP

2

GLY

GLN

LYS

PRO

GLY

GLN

SER

ASP

VAL

GLU

3

LYS

ASP

Samples:

sample_1: pre-fuscimiditide 1.7 mM

sample_conditions_1: ionic strength: 0 M; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	anisotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	anisotropic	sample_conditions_1

Software:

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

MestreLab (Mnova / MestReNova / MestReC), Mestrelab Research - chemical shift assignment, peak picking, processing

NMR spectrometers:

Bruker AVANCE III 800 MHz