BMRB Entry 25284

Name: Solution Structure of the 3,7-dioxo-octyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor
Published: 2015-10-19

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PDB ID: 2mvu
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25284
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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 the 3,7-dioxo-octyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor

Deposition date:

2014-10-15

Original release date:

2015-10-19

Authors:

Dong, Xu; Bailey, Christopher; Williams, Christopher; Crosby, John; Simpson, Thomas; Willis, Christine; Crump, Matthew

Citation:

Citation: Dong, Xu; Bailey, Christopher; Williams, Christopher; Crosby, John; Simpson, Thomas; Willis, Christine; Crump, Matthew. "ACP-ligand recognition: Selection of derivatized aromatic biosynthetic intermediates" Org. Biomol. Chem. ., .-..

Assembly members:

Assembly members:
entity, polymer, 86 residues, 9133.160 Da.
entity_SDO, non-polymer, 482.529 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET 11c

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: MATLLTTDDLRRALVESAGE TDGTDLSGDFLDLRFEDIGY DSLALMETAARLESRYGVSI PDDVAGRVDTPRELLDLING ALAEAA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	339
15N chemical shifts	86
1H chemical shifts	573

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1
2	SDO	2

Entities:

Entity 1, entity 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, SDO - C19 H35 N2 O8 P S - 482.529 Da.

1

SDO

Samples:

sample_1: entity, [U-98% 13C; U-98% 15N], 1.5 ± 0.2 mM; potassium phosphate 20 ± 2 mM; H2O 95 ± 1 %; D2O 5 ± 1 %

sample_conditions_1: ionic strength: 0 M; pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1

Software:

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing, refinement

VNMRJ v4, Varian - collection

ARIA, Linge, O'Donoghue and Nilges - structure solution

Analysis v1.15, CCPN - chemical shift assignment, data analysis, peak picking

TALOS, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

Agilent Unity 600 MHz

BMRB	15658 15659 16196 16197 16199 16200 16201 16202 16203 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
AlphaFold	Q02054