BMRB Entry 16157

Name: alpha-amylase inhibitor Parvulustat (Z-2685) from Streptomyces parvulus
Published: 2009-03-30

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PDB ID: 2ker
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16157
MolProbity Validation Chart

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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:

alpha-amylase inhibitor Parvulustat (Z-2685) from Streptomyces parvulus

Deposition date:

2009-02-03

Original release date:

2009-03-30

Authors:

Rehm, Stephan; Han, Sigeng; Hassani, Ismail; Sokocevic, Alma; Jonker, Henry; Engels, Joachim; Schwalbe, Harald

Citation:

Citation: Rehm, Stephan; Han, Sigeng; Hassani, Ismail; Sokocevic, Alma; Jonker, Hendrik; Engels, Joachim; Schwalbe, Harald. "The High Resolution NMR Structure of Parvulustat (Z-2685) from Streptomyces parvulus FH-1641: Comparison with Tendamistat from Streptomyces tendae 4158" ChemBioChem 10, 119-127 (2009).
PubMed: 19067455

Assembly members:

Assembly members:
Parvulustat, polymer, 78 residues, 8291.051 Da.

Natural source:

Natural source: Common Name: Streptomyces parvulus Taxonomy ID: 146923 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptomyces parvulus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Streptomyces lividans Vector: pAX5a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Parvulustat: ATGSPVAECVEYFQSWRYTD VHNGCADAVSVTVEYTHGQW APCRVIEPGGWATFAGYGTD GNYVTGLHTCDPATPSGV

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	250
15N chemical shifts	70
1H chemical shifts	412

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Parvulustat	1

Entities:

Entity 1, Parvulustat 78 residues - 8291.051 Da.

1

ALA

THR

GLY

SER

PRO

VAL

ALA

GLU

CYS

VAL

2

GLU

TYR

PHE

GLN

SER

TRP

ARG

TYR

THR

ASP

3

VAL

HIS

ASN

GLY

CYS

ALA

ASP

ALA

VAL

SER

4

VAL

THR

VAL

GLU

TYR

THR

HIS

GLY

GLN

TRP

5

ALA

PRO

CYS

ARG

VAL

ILE

GLU

PRO

GLY

6

TRP

ALA

THR

PHE

ALA

GLY

TYR

GLY

THR

ASP

7

GLY

ASN

TYR

VAL

THR

GLY

LEU

HIS

THR

CYS

8

ASP

PRO

ALA

THR

PRO

SER

GLY

VAL

Samples:

sample_CN: Parvulustat, [U-100% 13C; U-100% 15N], 0.5 mM; sodium phosphate 30 mM; sodium chloride 170 mM; sodium azide 0.01%; D2O 7.5%; H2O 92.5%

sample_N: Parvulustat, [U-100% 15N], 0.5 mM; sodium phosphate 30 mM; sodium chloride 170 mM; sodium azide 0.01%; D2O 7.5%; H2O 92.5%

sample_CN_D2O: Parvulustat, [U-100% 13C; U-100% 15N], 0.5 mM; sodium phosphate 30 mM; sodium chloride 170 mM; sodium azide 0.01%; D2O 100%

sample_N_D2O: Parvulustat, [U-100% 15N], 0.5 mM; sodium phosphate 30 mM; sodium chloride 170 mM; sodium azide 0.01%; D2O 100%

sample_conditions: ionic strength: 200 mM; pH: 6.6; pressure: 1.0 atm; temperature: 318 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_N	isotropic	sample_conditions
2D 1H-13C HSQC	sample_CN_D2O	isotropic	sample_conditions
2D 1H-1H NOESY	sample_N	isotropic	sample_conditions
2D 1H-1H NOESY	sample_N_D2O	isotropic	sample_conditions
3D 1H-15N NOESY	sample_N	isotropic	sample_conditions
3D 1H-13C NOESY	sample_CN_D2O	isotropic	sample_conditions
3D HNCO	sample_CN	isotropic	sample_conditions
3D HNCACB	sample_CN	isotropic	sample_conditions
3D HBHA(CO)NH	sample_CN	isotropic	sample_conditions
3D CBCA(CO)NH	sample_CN	isotropic	sample_conditions
3D HNHA	sample_N	isotropic	sample_conditions
3D HCCH-TOCSY	sample_CN_D2O	isotropic	sample_conditions

Software:

TOPSPIN v2.1, Bruker Biospin - collection, processing

XEASY, Bartels et al. - chemical shift assignment, data analysis, peak picking

SPARKY v3.113, Goddard - data analysis, peak picking

CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

ARIA v1.2, Linge, O'Donoghue and Nilges - refinement

NMR spectrometers:

Bruker Avance 900 MHz
Bruker Avance 800 MHz
Bruker Avance 700 MHz
Bruker Avance 600 MHz

PDB	2KER
REF	WP_046251552 WP_050990766 WP_051850840 WP_051890274
SP	P07512
AlphaFold	P07512