BMRB Entry 52490

Name: Backbone chemical-shift assignments of human AK1 with ADP in MES buffer at pH5.5
Published: 2025-11-20

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52490

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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:

Backbone chemical-shift assignments of human AK1 with ADP in MES buffer at pH5.5

Deposition date:

2024-06-03

Original release date:

2025-11-20

Authors:

Wolf-Watz, Magnus; Mushtaq, Ameeq Ul

Citation:

Citation: Mattsson, Jonna; Phoeurk, Chanrith; Schierholz, Leon; Mushtaq, Ameeq Ul; Rodriguez Buitrago, Jhon Alexander; Rogne, Per; Sauer-Eriksson, A Elisabeth; Wolf-Watz, Magnus. "Exploring Helical Fraying Linked to Dynamics and Catalysis in Adenylate Kinase" Biochemistry 64, 4281-4295 (2025).
PubMed: 41042980

Assembly members:

Assembly members:
entity_1, polymer, 194 residues, Formula weight is not available
entity_ADP, non-polymer, 427.201 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: pET24d

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MEEKLKKTKIIFVVGGPGSG KGTQCEKIVQKYGYTHLSTG DLLRSEVSSGSARGKKLSEI MEKGQLVPLETVLDMLRDAM VAKVNTSKGFLIDGYPREVQ QGEEFERRIGQPTLLLYVDA GPETMTQRLLKRGETSGRVD DNEETIKKRLETYYKATEPV IAFYEKRGIVRKVNAEGSVD SVFSQVCTHLDALK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	438
15N chemical shifts	139
1H chemical shifts	138

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Human AK1	1
2	ADP	2

Entities:

Entity 1, Human AK1 194 residues - Formula weight is not available

1

MET

GLU

LYS

LEU

LYS

THR

LYS

ILE

2

ILE

PHE

VAL

GLY

PRO

GLY

SER

GLY

3

LYS

GLY

THR

GLN

CYS

GLU

LYS

ILE

VAL

GLN

4

LYS

TYR

GLY

TYR

THR

HIS

LEU

SER

THR

GLY

5

ASP

LEU

ARG

SER

GLU

VAL

SER

GLY

6

SER

ALA

ARG

GLY

LYS

LEU

SER

GLU

ILE

7

MET

GLU

LYS

GLY

GLN

LEU

VAL

PRO

LEU

GLU

8

THR

VAL

LEU

ASP

MET

LEU

ARG

ASP

ALA

MET

9

VAL

ALA

LYS

VAL

ASN

THR

SER

LYS

GLY

PHE

10

LEU

ILE

ASP

GLY

TYR

PRO

ARG

GLU

VAL

GLN

11

GLN

GLY

GLU

PHE

GLU

ARG

ILE

GLY

12

GLN

PRO

THR

LEU

TYR

VAL

ASP

ALA

13

GLY

PRO

GLU

THR

MET

THR

GLN

ARG

LEU

14

LYS

ARG

GLY

GLU

THR

SER

GLY

ARG

VAL

ASP

15

ASP

ASN

GLU

THR

ILE

LYS

ARG

LEU

16

GLU

THR

TYR

LYS

ALA

THR

GLU

PRO

VAL

17

ILE

ALA

PHE

TYR

GLU

LYS

ARG

GLY

ILE

VAL

18

ARG

LYS

VAL

ASN

ALA

GLU

GLY

SER

VAL

ASP

19

SER

VAL

PHE

SER

GLN

VAL

CYS

THR

HIS

LEU

20

ASP

ALA

LEU

LYS

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

1

ADP

Samples:

sample_1: Human AK1, [U-99% 13C; U-99% 15N], 0.8 mM; ADP 8.0 mM; MES 30 mM; sodium chloride 50 mM

sample_conditions_1: ionic strength: 50 mM; pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

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

Software:

TOPSPIN v3.5 - collection

NMRPipe - processing

CcpNMR v2.4 - data analysis

NMR spectrometers:

Bruker AVANCE III 850 MHz