BMRB Entry 30006

Name: Solution structure of an octanoyl- loaded acyl carrier protein domain from module MLSA2 of the mycolactone polyketide synthase
Published: 2016-03-14

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PDB ID: 5hv8
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30006
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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:

Solution structure of an octanoyl- loaded acyl carrier protein domain from module MLSA2 of the mycolactone polyketide synthase

Deposition date:

2016-01-28

Original release date:

2016-03-14

Authors:

Vance, S.; Tkachenko, O.; Thomas, B.; Bassuni, M.; Hong, H.; Nietlispach, D.; Broadhurst, R.

Citation:

Citation: Vance, S.; Tkachenko, O.; Thomas, B.; Bassuni, M.; Hong, H.; Nietlispach, D.; Broadhurst, R.. "Sticky swinging arm dynamics: studies of an acyl carrier protein domain from the mycolactone polyketide synthase" Biochem. J. 473, 1097-1110 (2016).
PubMed: 26920023

Assembly members:

Assembly members:
Type I modular polyketide synthase, polymer, 95 residues, 10237.473 Da.
S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate, non-polymer, 484.544 Da.

Natural source:

Natural source: Common Name: high GC Gram+ Taxonomy ID: 1809 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium ulcerans

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Type I modular polyketide synthase: GSHMRLNGLSPQQQQQTLAT LVAAATATVLGHHTPESISP ATAFKDLGIDSLTALELRNT LTHNTGLDLPPTLIFDHPTP HALTQHLHTRLTQSH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	315
15N chemical shifts	92
1H chemical shifts	675

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	66S	2

Entities:

Entity 1, entity_1 95 residues - 10237.473 Da.

1

GLY

SER

HIS

MET

ARG

LEU

ASN

GLY

LEU

SER

2

PRO

GLN

THR

LEU

ALA

THR

3

LEU

VAL

ALA

THR

ALA

THR

VAL

LEU

4

GLY

HIS

THR

PRO

GLU

SER

ILE

SER

PRO

5

ALA

THR

ALA

PHE

LYS

ASP

LEU

GLY

ILE

ASP

6

SER

LEU

THR

ALA

LEU

GLU

LEU

ARG

ASN

THR

7

LEU

THR

HIS

ASN

THR

GLY

LEU

ASP

LEU

PRO

8

PRO

THR

LEU

ILE

PHE

ASP

HIS

PRO

THR

PRO

9

HIS

ALA

LEU

THR

GLN

HIS

LEU

HIS

THR

ARG

10

LEU

THR

GLN

SER

HIS

Entity 2, 66S - C19 H37 N2 O8 P S - 484.544 Da.

1

66S

Samples:

sample_1: 3,3,3-trimethylsilylpropionate, sodium salt 0.1 ± .05 mM; sodium phosphate 150 ± 25 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 150 mM; pH: 7.5; pressure: 1 atm; temperature: 283 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D [1H,15N]-HSQC	sample_1	isotropic	sample_conditions_1
3D 15N-HSQC-TOCSY	sample_1	isotropic	sample_conditions_1
3D 15N-HSQC-NOESY	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D 13C-HSQC-NOESY	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1

Software:

ARIA v2.3, Linge, O'Donoghue and Nilges - structure calculation

Analysis, CCPN - chemical shift assignment, peak picking

NMR spectrometers:

Bruker DRX500 500 MHz
Bruker DRX800 800 MHz

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