BMRB Entry 34070

Name: Biosynthetic engineered A22S-B3K-B31R human insulin monomer structure in water/acetonitrile solutions.
Published: 2017-08-04

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PDB ID: 5mhd
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34070
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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 A22S-B3K-B31R human insulin monomer structure in water/acetonitrile solutions.

Deposition date:

2016-11-24

Original release date:

2017-08-04

Authors:

Bocian, W.; Kozerski, L.; Bednarek, E.; Sitkowski, J.

Citation:

Citation: Bednarek, E.; Sitkowski, J.; Bocian, W.; Borowicz, P.; Pucienniczak, G.; Stadnik, D.; Surmacz-Chwedoruk, W.; Jaworska, B.; Kozerski, L.. "Structure and pharmaceutical formulation development of a new long-acting recombinant human insulin analog studied by NMR and MS." J. Pharm. Biomed. Anal. 135, 126-132 (2017).
PubMed: 28024260

Assembly members:

Assembly members:
Insulin, polymer, 22 residues, 2470.776 Da.
Insulin, polymer, 31 residues, 3606.224 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 NS
Insulin: FVKQHLCGSHLVEALYLVCG ERGFFYTPKTR

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	351

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 22 residues - 2470.776 Da.

1

GLY

ILE

VAL

GLU

GLN

CYS

THR

SER

ILE

2

CYS

SER

LEU

TYR

GLN

LEU

GLU

ASN

TYR

CYS

3

ASN

SER

Entity 2, entity_2 31 residues - 3606.224 Da.

1

PHE

VAL

LYS

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

ARG

Samples:

sample_1: CD3CN, [U-2H], 27%; H2O 73%; Insulin 2.5 mM

sample_2: CD3CN, [U-2H], 27%; D2O, [U-2H], 73%; Insulin 2.5 mM

sample_conditions_1: ionic strength: 1 mM; 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 NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

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

DYANA, Guntert P. - refinement

SPARKY, Goddard - chemical shift assignment, peak picking

NMR spectrometers:

Varian Uniform NMR System 500 MHz