BMRB Entry 51232

Name: Geobacillus stearothermophilus Adenylate Kinase with Zinc
Published: 2022-03-09

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51232

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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:

Geobacillus stearothermophilus Adenylate Kinase with Zinc

Deposition date:

2021-12-16

Original release date:

2022-03-09

Authors:

Stiller, John; Otten, Renee; Kern, Dorothee

Citation:

Citation: Stiller, John; Otten, Renee; Haussinger, Daniel; Rieder, Pascal; Theobald, Douglas; Kern, Dorothee. "Structure determination of high-energy states in a dynamic protein ensemble" Nature 603, 528-535 (2022).
PubMed: 35236984

Assembly members:

Assembly members:
entity_1, polymer, 223 residues, Formula weight is not available
entity_ADP, non-polymer, 427.201 Da.
entity_ZN, non-polymer, 65.409 Da.

Natural source:

Natural source: Common Name: Geobacillus stearothermophilus Taxonomy ID: 1422 Superkingdom: Bacteria Kingdom: not available Genus/species: Geobacillus stearothermophilus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: N/A

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MNLVLMGLPGAGKGTQAEKI VAAYGIPHISTGDMFRAAMK EGTPLGLQAKQYMDRGDLVP DEVTIGIVRERLSKDDCQNG FLLDGFPRTVAQAEALETML ADIGRKLDYVIHIDVRQDVL MERLTGRRICRNCGATYHLI FHPPAKPGVCDKCGGELYQR ADDNEATVANRLEVNMKQMK PLVDFYEQKGYLRNINGEQD MEKVFADIRELLGGLARENL YFQ

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	394
15N chemical shifts	175
1H chemical shifts	176

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Adenylate Kinase	1
2	ADP	2
3	ZN	3

Entities:

Entity 1, Adenylate Kinase 223 residues - Formula weight is not available

1

MET

ASN

LEU

VAL

LEU

MET

GLY

LEU

PRO

GLY

2

ALA

GLY

LYS

GLY

THR

GLN

ALA

GLU

LYS

ILE

3

VAL

ALA

TYR

GLY

ILE

PRO

HIS

ILE

SER

4

THR

GLY

ASP

MET

PHE

ARG

ALA

MET

LYS

5

GLU

GLY

THR

PRO

LEU

GLY

LEU

GLN

ALA

LYS

6

GLN

TYR

MET

ASP

ARG

GLY

ASP

LEU

VAL

PRO

7

ASP

GLU

VAL

THR

ILE

GLY

ILE

VAL

ARG

GLU

8

ARG

LEU

SER

LYS

ASP

CYS

GLN

ASN

GLY

9

PHE

LEU

ASP

GLY

PHE

PRO

ARG

THR

VAL

10

ALA

GLN

ALA

GLU

ALA

LEU

GLU

THR

MET

LEU

11

ALA

ASP

ILE

GLY

ARG

LYS

LEU

ASP

TYR

VAL

12

ILE

HIS

ILE

ASP

VAL

ARG

GLN

ASP

VAL

LEU

13

MET

GLU

ARG

LEU

THR

GLY

ARG

ILE

CYS

14

ARG

ASN

CYS

GLY

ALA

THR

TYR

HIS

LEU

ILE

15

PHE

HIS

PRO

ALA

LYS

PRO

GLY

VAL

CYS

16

ASP

LYS

CYS

GLY

GLU

LEU

TYR

GLN

ARG

17

ALA

ASP

ASN

GLU

ALA

THR

VAL

ALA

ASN

18

ARG

LEU

GLU

VAL

ASN

MET

LYS

GLN

MET

LYS

19

PRO

LEU

VAL

ASP

PHE

TYR

GLU

GLN

LYS

GLY

20

TYR

LEU

ARG

ASN

ILE

ASN

GLY

GLU

GLN

ASP

21

MET

GLU

LYS

VAL

PHE

ALA

ASP

ILE

ARG

GLU

22

LEU

GLY

LEU

ALA

ARG

GLU

ASN

LEU

23

TYR

PHE

GLN

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

1

ADP

Entity 3, ZN - Zn - 65.409 Da.

1

ZN

Samples:

sample_1: Adenylate Kinase, [U-100% 13C; U-100% 15N], 2 mM; Adenosine diphosphate 20 mM; D2O 55 M; MOPS 50 mM; NaCl 50 mM; TCEP 2 mM; sodium azide 0.02%

sample_conditions_1: ionic strength: 0.05 M; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

CcpNMR - chemical shift assignment

NMR spectrometers:

Agilent DD2 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks