BMRB Entry 27022

Name: 1H, 15N, 13C backbone resonance assignments of human phosphoglycerate kinase in a transition state analogue complex with ADP, 3-phosphoglycerate and magnesium trifluoride
Published: 2017-09-06

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27022

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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, 13C backbone resonance assignments of human phosphoglycerate kinase in a transition state analogue complex with ADP, 3-phosphoglycerate and magnesium trifluoride

Deposition date:

2017-02-03

Original release date:

2017-09-06

Authors:

Serimbetov, Zhalgas; Baxter, Nicola

Citation:

Citation: Serimbetov, Zhalgas; Baxter, Nicola; Cliff, Matthew; Waltho, Jonathan. "1H, 15N, 13C backbone resonance assignments of human phosphoglycerate kinase in a transition state analogue complex with ADP, 3-phosphoglycerate and magnesium trifluoride" Biomol. NMR Assignments 11, 251-256 (2017).
PubMed: 28866776

Assembly members:

Assembly members:
PGK, polymer, 417 residues, 44614.69 Da.
entity_ADP, non-polymer, 427.201 Da.
entity_3PG, non-polymer, 186.057 Da.
entity_MGF, non-polymer, 81.300 Da.
entity_MG, non-polymer, 24.305 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-3a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
PGK: MSLSNKLTLDKLDVKGKRVV MRVDFNVPMKNNQITNNQRI KAAVPSIKFCLDNGAKSVVL MSHLGRPDGVPMPDKYSLEP VAVELKSLLGKDVLFLKDCV GPEVEKACANPAAGSVILLE NLRFHVEEEGKGKDASGNKV KAEPAKIEAFRASLSKLGDV YVNDAFGTAHRAHSSMVGVN LPQKAGGFLMKKELNYFAKA LESPERPFLAILGGAKVADK IQLINNMLDKVNEMIIGGGM AFTFLKVLNNMEIGTSLFDE EGAKIVKDLMSKAEKNGVKI TLPVDFVTADKFDENAKTGQ ATVASGIPAGWMGLDCGPES SKKYAEAVTRAKQIVWNGPV GVFEWEAFARGTKALMDEVV KATSRGCITIIGGGDTATCC AKWNTEDKVSHVSTGGGASL ELLEGKVLPGVDALSNI

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	1186
15N chemical shifts	385
1H chemical shifts	385

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	PGK	1
2	ADP	2
3	3PG	3
4	MgF3-	4
5	Mg2+	5

Entities:

Entity 1, PGK 417 residues - 44614.69 Da.

1

MET

SER

LEU

SER

ASN

LYS

LEU

THR

LEU

ASP

2

LYS

LEU

ASP

VAL

LYS

GLY

LYS

ARG

VAL

3

MET

ARG

VAL

ASP

PHE

ASN

VAL

PRO

MET

LYS

4

ASN

GLN

ILE

THR

ASN

GLN

ARG

ILE

5

LYS

ALA

VAL

PRO

SER

ILE

LYS

PHE

CYS

6

LEU

ASP

ASN

GLY

ALA

LYS

SER

VAL

LEU

7

MET

SER

HIS

LEU

GLY

ARG

PRO

ASP

GLY

VAL

8

PRO

MET

PRO

ASP

LYS

TYR

SER

LEU

GLU

PRO

9

VAL

ALA

VAL

GLU

LEU

LYS

SER

LEU

GLY

10

LYS

ASP

VAL

LEU

PHE

LEU

LYS

ASP

CYS

VAL

11

GLY

PRO

GLU

VAL

GLU

LYS

ALA

CYS

ALA

ASN

12

PRO

ALA

GLY

SER

VAL

ILE

LEU

GLU

13

ASN

LEU

ARG

PHE

HIS

VAL

GLU

GLY

14

LYS

GLY

LYS

ASP

ALA

SER

GLY

ASN

LYS

VAL

15

LYS

ALA

GLU

PRO

ALA

LYS

ILE

GLU

ALA

PHE

16

ARG

ALA

SER

LEU

SER

LYS

LEU

GLY

ASP

VAL

17

TYR

VAL

ASN

ASP

ALA

PHE

GLY

THR

ALA

HIS

18

ARG

ALA

HIS

SER

MET

VAL

GLY

VAL

ASN

19

LEU

PRO

GLN

LYS

ALA

GLY

PHE

LEU

MET

20

LYS

GLU

LEU

ASN

TYR

PHE

ALA

LYS

ALA

21

LEU

GLU

SER

PRO

GLU

ARG

PRO

PHE

LEU

ALA

22

ILE

LEU

GLY

ALA

LYS

VAL

ALA

ASP

LYS

23

ILE

GLN

LEU

ILE

ASN

MET

LEU

ASP

LYS

24

VAL

ASN

GLU

MET

ILE

GLY

MET

25

ALA

PHE

THR

PHE

LEU

LYS

VAL

LEU

ASN

26

MET

GLU

ILE

GLY

THR

SER

LEU

PHE

ASP

GLU

27

GLU

GLY

ALA

LYS

ILE

VAL

LYS

ASP

LEU

MET

28

SER

LYS

ALA

GLU

LYS

ASN

GLY

VAL

LYS

ILE

29

THR

LEU

PRO

VAL

ASP

PHE

VAL

THR

ALA

ASP

30

LYS

PHE

ASP

GLU

ASN

ALA

LYS

THR

GLY

GLN

31

ALA

THR

VAL

ALA

SER

GLY

ILE

PRO

ALA

GLY

32

TRP

MET

GLY

LEU

ASP

CYS

GLY

PRO

GLU

SER

33

SER

LYS

TYR

ALA

GLU

ALA

VAL

THR

ARG

34

ALA

LYS

GLN

ILE

VAL

TRP

ASN

GLY

PRO

VAL

35

GLY

VAL

PHE

GLU

TRP

GLU

ALA

PHE

ALA

ARG

36

GLY

THR

LYS

ALA

LEU

MET

ASP

GLU

VAL

37

LYS

ALA

THR

SER

ARG

GLY

CYS

ILE

THR

ILE

38

ILE

GLY

ASP

THR

ALA

THR

CYS

39

ALA

LYS

TRP

ASN

THR

GLU

ASP

LYS

VAL

SER

40

HIS

VAL

SER

THR

GLY

ALA

SER

LEU

41

GLU

LEU

GLU

GLY

LYS

VAL

LEU

PRO

GLY

42

VAL

ASP

ALA

LEU

SER

ASN

ILE

Entity 2, ADP - C10 H15 N5 O10 P2 - 427.201 Da.

1

ADP

Entity 3, 3PG - C3 H7 O7 P - 186.057 Da.

1

3PG

Entity 4, MgF3- - F3 Mg - 81.300 Da.

1

MGF

Entity 5, Mg2+ - Mg - 24.305 Da.

1

MG

Samples:

sample_1: PGK, [U-100% 13C; U-100% 15N; U-80% 2H], 0.5 mM; ADP 10 mM; 3-phosphoglycerate 10 mM; MgCl2 5 mM; NH4F 30 mM; DTT 20 mM; EDTA 1 mM; sodium azide 0.04 % v/v; TRIS 50 mM; H2O 90 % v/v; D2O, [U-100% 2H], 10 % v/v; TSP, [U-99% 2H], 0.5 % v/v

sample_conditions_1: ionic strength: 85 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N TROSY	sample_1	isotropic	sample_conditions_1
3D TROSY-HNCA	sample_1	isotropic	sample_conditions_1
3D TROSY-HNCACB	sample_1	isotropic	sample_conditions_1
3D TROSY-HN(CO)CACB	sample_1	isotropic	sample_conditions_1
3D TROSY-HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D TROSY-HNCO	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v3.2, Bruker Biospin - collection, processing

CCPN_Analysis v2.4, CCPN - chemical shift assignment, data analysis, peak picking

NMR spectrometers:

Bruker Avance III 800 MHz