BMRB Entry 34087

Name: Biosynthetic engineered A21K-B31K-B32R human insulin monomer structure in water/acetonitrile solution
Published: 2018-02-08

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PDB ID: 5mwq
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34087
MolProbity Validation Chart

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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:

Biosynthetic engineered A21K-B31K-B32R human insulin monomer structure in water/acetonitrile solution

Deposition date:

2017-01-19

Original release date:

2018-02-08

Authors:

Bocian, W.; Kozerski, L.

Citation:

Citation: Stadnik, D.; Bierczynska-Krzysik, A.; Zielinska, J.; Antosik, J.; Borowicz, P.; Bocian, W.; Sitkowski, J.; Bednarek, E.; Kozerski, L.. "Identification of Lysine Misincorporation at Asparagine Position in Recombinant Insulin Analogs Produced in E. coli" Pharm. Res. 36, 79-79 (2019).
PubMed: 30949841

Assembly members:

Assembly members:
Insulin, polymer, 21 residues, 2398.775 Da.
Insulin, polymer, 32 residues, 3720.326 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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Insulin: GIVEQCCTSICSLYQLENYC K
Insulin: FVNQHLCGSHLVEALYLVCG ERGFFYTPKTKR

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
1H chemical shifts	361

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	2

Entities:

Entity 1, entity_1 21 residues - 2398.775 Da.

1

GLY

ILE

VAL

GLU

GLN

CYS

THR

SER

ILE

2

CYS

SER

LEU

TYR

GLN

LEU

GLU

ASN

TYR

CYS

3

LYS

Entity 2, entity_2 32 residues - 3720.326 Da.

1

PHE

VAL

ASN

GLN

HIS

LEU

CYS

GLY

SER

HIS

2

LEU

VAL

GLU

ALA

LEU

TYR

LEU

VAL

CYS

GLY

3

GLU

ARG

GLY

PHE

TYR

THR

PRO

LYS

THR

4

LYS

ARG

Samples:

sample_1: insulin 2.5 mM; H2O 73%; CD3CN 27%

sample_2: insulin 2.5 mM; H2O 73%; CD3CN 27%

sample_conditions_1: ionic strength: 0 M; pH: 2.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1

Software:

AMBER v14, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - structure calculation

DYANA, Guntert, Braun and Wuthrich - refinement

SPARKY, Goddard - chemical shift assignment, peak picking

NMR spectrometers:

Varian Uniform NMR System 500 MHz