BMRB Entry 19361

Name: The Apo-structure of the Low Molecular Weight Protein-tyrosine Phosphatase A (MptpA) from Mycobacterium tuberculosis Allows for Better Target-specific Drug Development
Published: 2013-08-12

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR19361

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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:

The Apo-structure of the Low Molecular Weight Protein-tyrosine Phosphatase A (MptpA) from Mycobacterium tuberculosis Allows for Better Target-specific Drug Development

Deposition date:

2013-07-11

Original release date:

2013-08-12

Authors:

Stehle, Tanja; Sreeramulu, Sridhar; Lohr, Frank; Richter, Christian; Saxena, Krishna; Jonker, Hendrik; Schwalbe, Harold

Citation:

Citation: Stehle, Tanja; Sreeramulu, Sridhar; Lohr, Frank; Richter, Christian; Saxena, Krishna; Jonker, Hendrik; Schwalbe, Harold. "The Apo-structure of the Low Molecular Weight Protein-tyrosine Phosphatase A (MptpA) from Mycobacterium tuberculosis Allows for Better Target-specific Drug Development" J. Biol. Chem. 287, 34569-34582 (2012).
PubMed: 22888002

Assembly members:

Assembly members:
MptpA, polymer, 164 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Mycobacterium tuberculosis Taxonomy ID: 1773 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium tuberculosis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET16bTEV

Entity Sequences (FASTA):

Entity Sequences (FASTA):
MptpA: GMSDPLHVTFVCTGNICRSP MAEKMFAQQLRHRGLGDAVR VTSAGTGNWHVGSCADERAA GVLRLHGYPTDHRAAQVGTE HLAADLLVALDRNHARLLRQ LGVEAARVRMLRSFDPRSGT HALDVEDPYYGDHSDFEEVF AVIESALPGLHDWVDERLAR NGPS

Data sets:

heteronucl_NOEs
- heteronuclear_noe_list_1
heteronucl_T1_relaxation
- heteronuclear_T1_list_1
heteronucl_T2_relaxation
- heteronuclear_T2_list_1

Data type	Count
heteronuclear NOE values	134
T1 relaxation values	136
T2 relaxation values	133

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MptpA	1

Entities:

Entity 1, MptpA 164 residues - Formula weight is not available

1

GLY

MET

SER

ASP

PRO

LEU

HIS

VAL

THR

PHE

2

VAL

CYS

THR

GLY

ASN

ILE

CYS

ARG

SER

PRO

3

MET

ALA

GLU

LYS

MET

PHE

ALA

GLN

LEU

4

ARG

HIS

ARG

GLY

LEU

GLY

ASP

ALA

VAL

ARG

5

VAL

THR

SER

ALA

GLY

THR

GLY

ASN

TRP

HIS

6

VAL

GLY

SER

CYS

ALA

ASP

GLU

ARG

ALA

7

GLY

VAL

LEU

ARG

LEU

HIS

GLY

TYR

PRO

THR

8

ASP

HIS

ARG

ALA

GLN

VAL

GLY

THR

GLU

9

HIS

LEU

ALA

ASP

LEU

VAL

ALA

LEU

10

ASP

ARG

ASN

HIS

ALA

ARG

LEU

ARG

GLN

11

LEU

GLY

VAL

GLU

ALA

ARG

VAL

ARG

MET

12

LEU

ARG

SER

PHE

ASP

PRO

ARG

SER

GLY

THR

13

HIS

ALA

LEU

ASP

VAL

GLU

ASP

PRO

TYR

14

GLY

ASP

HIS

SER

ASP

PHE

GLU

VAL

PHE

15

ALA

VAL

ILE

GLU

SER

ALA

LEU

PRO

GLY

LEU

16

HIS

ASP

TRP

VAL

ASP

GLU

ARG

LEU

ALA

ARG

17

ASN

GLY

PRO

SER

Samples:

sample_1: MptpA, [U-100% 15N], 1.0 mM; sodium chloride 150 mM; HEPES 50 mM; DTT 10 mM; D2O 10%; H2O 90%

sample_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 1H,1H-NOESY-15N-TROSY	sample_1	isotropic	sample_conditions_1
3D 1H,1H-NOESY-13C-HSQC aliphatic	sample_1	isotropic	sample_conditions_1
13C,1H-TROSY based 3D 13C separated 1H,1H-NOESY aromatic	sample_1	isotropic	sample_conditions_1
T1 measurement	sample_1	anisotropic	sample_conditions_1
T2 measurement	sample_1	anisotropic	sample_conditions_1

Software:

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

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

CYANA v3.9, Guntert, Mumenthaler and Wuthrich - structure solution

SPARKY v3.114, Goddard - chemical shift assignment, data analysis, peak picking

TOPSPIN v2.1, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker Avance 600 MHz
Bruker Avance 500 MHz
Bruker Avance 700 MHz
Bruker Avance 800 MHz
Bruker Avance 900 MHz
Bruker Avance 950 MHz

BMRB	18533 19388 26513
PDB	1U2P 1U2Q 2LUO
DBJ	BAH26529 BAL66249 BAQ06307 GAA45923
EMBL	CAL72239 CCC27315 CCC44588 CCC64828 CCE37704
GB	AAK46577 ABQ74015 ABR06594 ACT24805 AEB03885
REF	NP_216750 NP_855907 WP_003411510 WP_003899227 WP_015288274
SP	P65717 P9WIA0 P9WIA1
AlphaFold	P65717 P9WIA0 P9WIA1