BMRB Entry 16202

Name: NMR Solution Structures of 3-oxo-butyl-ACP, an intermediate mimic from the actinorhodin polyketide synthase in Streptomyces coelicolor
Published: 2009-04-22

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PDB ID: 2kgd
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16202
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR Solution Structures of 3-oxo-butyl-ACP, an intermediate mimic from the actinorhodin polyketide synthase in Streptomyces coelicolor PubMed: 19361520

Deposition date: 2009-03-08 Original release date: 2009-04-22

Authors: Crump, Matthew; Evans, Simon; Williams, Christopher

Citation: Evans, Simon; Williams, Christopher; Arthur, Christopher; Ploskon, Eliza; Wattana-Amorn, Pakorn; Cox, Russell; Crosby, John; Willis, Christine; Simpson, Thomas; Crump, Matthew. "Probing the interactions of early polyketide intermediates with the actinorhodin ACP from S. coelicolor A3(2)" J. Mol. Biol. 389, 511-528 (2009).

Assembly members:
3-oxo-butyl-ACP, polymer, 86 residues, 9133.160 Da.
N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide, non-polymer, 428.438 Da.

Natural source: Common Name: Streptomyces coelicolor Taxonomy ID: 1902 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptomyces coelicolor

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):
3-oxo-butyl-ACP: MATLLTTDDLRRALVESAGE TDGTDLSGDFLDLRFEDIGY DSLALMETAARLESRYGVSI PDDVAGRVDTPRELLDLING ALAEAA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	355
15N chemical shifts	92
1H chemical shifts	603

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	3-oxo-butyl-ACP	1
2	SXV	2

Entities:

Entity 1, 3-oxo-butyl-ACP 86 residues - 9133.160 Da.

1

MET

ALA

THR

LEU

THR

ASP

LEU

2

ARG

ALA

LEU

VAL

GLU

SER

ALA

GLY

GLU

3

THR

ASP

GLY

THR

ASP

LEU

SER

GLY

ASP

PHE

4

LEU

ASP

LEU

ARG

PHE

GLU

ASP

ILE

GLY

TYR

5

ASP

SER

LEU

ALA

LEU

MET

GLU

THR

ALA

6

ARG

LEU

GLU

SER

ARG

TYR

GLY

VAL

SER

ILE

7

PRO

ASP

VAL

ALA

GLY

ARG

VAL

ASP

THR

8

PRO

ARG

GLU

LEU

ASP

LEU

ILE

ASN

GLY

9

ALA

LEU

ALA

GLU

ALA

Entity 2, SXV - C15 H29 N2 O8 P S - 428.438 Da.

1

SXV

Samples:

13C_15N_labelled_Sample: ACP1 – 2 mM; potassium phosphate 20 ± 2 mM; sodium azide 1 ± 0.1 mM; H2O 95%; D2O 5%

sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	13C_15N_labelled_Sample	isotropic	sample_conditions_1
3D CBCA(CO)NH	13C_15N_labelled_Sample	isotropic	sample_conditions_1
3D C(CO)NH	13C_15N_labelled_Sample	isotropic	sample_conditions_1
3D HNCO	13C_15N_labelled_Sample	isotropic	sample_conditions_1
3D HNCACB	13C_15N_labelled_Sample	isotropic	sample_conditions_1
3D H(CCO)NH	13C_15N_labelled_Sample	isotropic	sample_conditions_1
3D HCCH-TOCSY	13C_15N_labelled_Sample	isotropic	sample_conditions_1
3D 1H-15N NOESY	13C_15N_labelled_Sample	isotropic	sample_conditions_1
3D 1H-13C NOESY	13C_15N_labelled_Sample	isotropic	sample_conditions_1
2D 13C,15N Filtered TOCSY	13C_15N_labelled_Sample	isotropic	sample_conditions_1
2D 13C,15N filtered NOESY	13C_15N_labelled_Sample	isotropic	sample_conditions_1
2D 13C F2 filtered NOESY	13C_15N_labelled_Sample	isotropic	sample_conditions_1

Software:

Analysis_(CCPN) v1.0, Rasmus H. Fogh, Wim F. Vranken, Wayne Boucher, Tim J. Stevens and Ernest D. Laue - chemical shift assignment, peak picking

ARIA v1.2, Linge, O, . - structure solution

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

Varian INOVA 600 MHz

BMRB	15658 15659 16196 16197 16199 16200 16201 16203 25284 25287
PDB	1AF8 2AF8 2K0X 2K0Y 2KG6 2KG8 2KG9 2KGA 2KGC 2KGD 2KGE 2MVU 2MVV
EMBL	CAA45045 CAC44202
GB	AIJ13577 EFD66960 EOY50075 KKD13304
REF	NP_629239 WP_003973889
SP	Q02054

Biological Magnetic Resonance Data Bank