BMRB Entry 25704

Name: Solution NMR structure of the lasso peptide chaxapeptin
Published: 2015-09-30

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PDB ID: 2n5c
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25704
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution NMR structure of the lasso peptide chaxapeptin PubMed: 26402731

Deposition date: 2015-07-14 Original release date: 2015-09-30

Authors: Elsayed, Somayah; Trusch, Franziska; Deng, Hai; Raab, Andrea; Prokes, Ivan; Busarakam, Kanungnid; Asenjo, Juan; Andrews, Barbara; van West, Pieter; Bull, Alan; Goodfellow, Micheael; Yi, Yu; Ebel, Rainer; Jaspars, Marcel; Rateb, Mostafa

Citation: Elsayed, Somayah; Trusch, Franziska; Deng, Hai; Raab, Andrea; Prokes, Ivan; Busarakam, Kanungnid; Asenjo, Juan; Andrews, Barbara; van West, Pieter; Bull, Alan; Goodfellow, Micheael; Yi, Yu; Ebel, Rainer; Jaspars, Marcel; Rateb, Mostafa. "Chaxapeptin, a lasso peptide from the extremotolerant Streptomyces leeuwenhokii strain C58 from the hyper-arid Atacama Desert" J. Org. Chem. 80, 10252-10260 (2015).

Assembly members:
chaxapeptin, polymer, 15 residues, 1633.839 Da.

Natural source: Common Name: high GC Gram+ Taxonomy ID: 1437453 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptomyces leeuwenhokii

Experimental source: Production method: purified from the natural source Host organism: Streptomyces leeuwenhokii Vector: -

Entity Sequences (FASTA):
chaxapeptin: GFGSKPLDSFGLNFF

Data sets:

assigned_chemical_shifts
- chaxapeptin_assignment

Data type	Count
13C chemical shifts	79
15N chemical shifts	16
1H chemical shifts	107

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 15 residues - 1633.839 Da.

1

GLY

PHE

GLY

SER

LYS

PRO

LEU

ASP

SER

PHE

2

GLY

LEU

ASN

PHE

Samples:

chaxapeptin: chaxapeptin 4 mM; DMSO mM

conditions_chaxapeptin: pressure: 1013 bar; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D 1H	chaxapeptin	isotropic	conditions_chaxapeptin
1D 13C	chaxapeptin	isotropic	conditions_chaxapeptin
1D DEPTQ	chaxapeptin	isotropic	conditions_chaxapeptin
2D 1H-15N HSQC	chaxapeptin	isotropic	conditions_chaxapeptin
2D 1H-1H COSY	chaxapeptin	isotropic	conditions_chaxapeptin
2D 1H-1H TOCSY	chaxapeptin	isotropic	conditions_chaxapeptin
2D HMBC	chaxapeptin	isotropic	conditions_chaxapeptin
2D 1H-1H NOESY	chaxapeptin	isotropic	conditions_chaxapeptin
3D 1H-15N TOCSY	chaxapeptin	isotropic	conditions_chaxapeptin

Software:

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

WhatIF v11.12.31, Vriend - geometry optimization, refinement

NMR spectrometers:

Bruker Avance 700 MHz
Varian VNMRS 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts