BMRB Entry 18533

Name: NMR solution structure of apo-MptpA
Published: 2012-08-13

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PDB ID: 2luo
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18533
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR solution structure of apo-MptpA

Deposition date:

2012-06-19

Original release date:

2012-08-13

Authors:

Stehle, Tanja; Sreeramulu, Sridhar; Loehr, Frank; Richter, Christian; Saxena, Krishna; Jonker, Hendrik; Schwalbe, Harald

Citation:

Citation: Stehle, Tanja; Sreeramulu, Sridhar; Loehr, Frank; Richter, Christian; Saxena, Krishna; Jonker, Hendrik; Schwalbe, Harald. "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. ., .-. (2012).

Assembly members:

Assembly members:
mptpa, polymer, 164 residues, 17976.248 Da.

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: pKM263

Entity Sequences (FASTA):

Entity Sequences (FASTA):
mptpa: GMSDPLHVTFVCTGNICRSP MAEKMFAQQLRHRGLGDAVR VTSAGTGNWHVGSCADERAA GVLRAHGYPTDHRAAQVGTE HLAADLLVALDRNHARLLRQ LGVEAARVRMLRSFDPRSGT HALDVEDPYYGDHSDFEEVF AVIESALPGLHDWVDERLAR NGPS

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	516
15N chemical shifts	159
1H chemical shifts	1056

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	mptpa	1

Entities:

Entity 1, mptpa 164 residues - 17976.248 Da.

The N-terminal Glycine 0 originates from cloning

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

ALA

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_13C15N: mptpa, [U-100% 13C; U-100% 15N], 1.2 mM; arginine / glutamine 50 mM; HEPES 25 mM; DTT 10 mM; H2O 90%; D2O 10%

sample_15N: mptpa, [U-100% 15N], 1.0 mM; arginine / glutamine 50 mM; HEPES 25 mM; DTT 10 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0 M; pH: 7.0; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_15N	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_13C15N	isotropic	sample_conditions_1
3D HNCACB	sample_13C15N	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_13C15N	isotropic	sample_conditions_1
3D (H)C(NC)H	sample_13C15N	isotropic	sample_conditions_1
3D HCD(CG)CB-TOCSY	sample_13C15N	isotropic	sample_conditions_1
3D (H)CC(CO)NH-TOCSY	sample_13C15N	isotropic	sample_conditions_1
3D (H)CB(CG)CCH-TOCSY	sample_13C15N	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_13C15N	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_13C15N	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_15N	isotropic	sample_conditions_1
2D (T1,T2,HetNOE) 1H-15N HSQC	sample_15N	isotropic	sample_conditions_1
2D (IPAP) 1H-15N HSQC	sample_15N	isotropic	sample_conditions_1
2D (IPAP) 1H-15N HSQC	sample_15N	anisotropic	sample_conditions_1
3D HNHA	sample_15N	isotropic	sample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - collection, processing

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

CARA v1.8.4.2, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking

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

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

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

NMR spectrometers:

Bruker Avance 950 MHz
Bruker Avance 900 MHz
Bruker Avance 800 MHz
Bruker Avance 600 MHz

UniProtKB/Swiss-Prot	P65716
BMRB	19361 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