BMRB Entry 34070

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:
Data typeCount
1H chemical shifts351

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 22 residues - 2470.776 Da.

1   GLYILEVALGLUGLNCYSCYSTHRSERILE
2   CYSSERLEUTYRGLNLEUGLUASNTYRCYS
3   ASNSER

Entity 2, entity_2 31 residues - 3606.224 Da.

1   PHEVALLYSGLNHISLEUCYSGLYSERHIS
2   LEUVALGLUALALEUTYRLEUVALCYSGLY
3   GLUARGGLYPHEPHETYRTHRPROLYSTHR
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:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_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