BMRB Entry 5810

Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR5810

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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:

1H, 15N and 13C resonance assignment of staphostatin A, a specific Staphylococcus aureus cysteine proteinase inhibitor

Deposition date:

2003-05-24

Original release date:

2003-12-18

Authors:

Dubin, Grzegorz; Popowicz, Grzegorz; Krajewski, Marcin; Potempa, Jan; Dubin, Adam; Holak, Tad

Citation:

Citation: Dubin, Grzegorz; Krajewski, Marcin; Popowicz, Grzegorz; Stec-Niemczyk, J.; Bochtler, M.; Potempa, Jan; Dubin, Adam; Holak, Tad. "A Novel Class of Cysteine Protease Inhibitors: Solution Structure of Staphostatin A from Staphylococcus aureus " Biochemistry 42, 13449-13456 (2003).
PubMed: 14621990

Assembly members:

Assembly members:
Staphostatin A, polymer, 109 residues, Formula weight is not available

Natural source:

Natural source: Common Name: S. aureus Taxonomy ID: 1280 Superkingdom: Eubacteria Kingdom: not available Genus/species: Staphylococcus aureus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pGEX-5T

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Staphostatin A: GSMEQFELFSIDKFKCNSEA KYYLNIIEGEWHPQDLNDSP LKFILSTSDDSDYICKYINT EHKQLTLYNKNNSSIVIEIF IPNDNKILLTIMNTEALGTS PRMTFIKHK

Data sets:

assigned_chemical_shifts
- chemical_shift_1
coupling_constants
- coupling_constants_set_1

Data type	Count
1H chemical shifts	427
13C chemical shifts	140
15N chemical shifts	94
coupling constants	93

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	staphostatin A	1

Entities:

Entity 1, staphostatin A 109 residues - Formula weight is not available

1

GLY

SER

MET

GLU

GLN

PHE

GLU

LEU

PHE

SER

2

ILE

ASP

LYS

PHE

LYS

CYS

ASN

SER

GLU

ALA

3

LYS

TYR

LEU

ASN

ILE

GLU

GLY

GLU

4

TRP

HIS

PRO

GLN

ASP

LEU

ASN

ASP

SER

PRO

5

LEU

LYS

PHE

ILE

LEU

SER

THR

SER

ASP

6

SER

ASP

TYR

ILE

CYS

LYS

TYR

ILE

ASN

THR

7

GLU

HIS

LYS

GLN

LEU

THR

LEU

TYR

ASN

LYS

8

ASN

SER

ILE

VAL

ILE

GLU

ILE

PHE

9

ILE

PRO

ASN

ASP

ASN

LYS

ILE

LEU

THR

10

ILE

MET

ASN

THR

GLU

ALA

LEU

GLY

THR

SER

11

PRO

ARG

MET

THR

PHE

ILE

LYS

HIS

LYS

Samples:

sample1: Staphostatin A, [U-15N], 0.8 – 1.2 mM

sample2: Staphostatin A, [U-13C; U-15N], 0.7 mM

sample3: Staphostatin A0.8 – 1.3 mM

condition_1: pH: 7.4; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
not available	not available	not available	condition_1

Software:

No software information available

NMR spectrometers:

Bruker AMX 500 MHz
Bruker DRX 600 MHz
Bruker DMX 750 MHz

PDB	1OH1
DBJ	BAB42996 BAB58072 BAB95716 BAF68120 BAF78778
EMBL	CAG40987 CAG43638 CAI81535 CAQ50392 CCG16528
GB	AAW36941 ABD31177 ABQ49750 ABR52833 ABX29913
REF	NP_372434 NP_375017 NP_646668 WP_000434530 WP_000434531