BMRB Entry 36269

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36269
MolProbity Validation Chart

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NMR-STAR v3 text file.
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Title:
Solution structure of Zn free Bovine Pancreatic Insulin in 20% acetic acid-d4 (pH 1.9)
Deposition date:
2019-07-14
Original release date:
2025-09-15
Authors:
Bhunia, A.; Ratha, B.; Kar, R.; Brender, J.
Citation:

Citation: Ratha, Bhisma; Kar, Rajiv; Brender, Jeffrey; Pariary, Ranit; Sahoo, Bankanidhi; Kalita, Sujan; Bhunia, Anirban. "High-resolution structure of a partially folded insulin aggregation intermediate."  Proteins 88, 1648-1659 (2020).
PubMed: 32683793

Assembly members:

Assembly members:
Insulin A chain, polymer, 21 residues, 2339.645 Da.
Insulin B chain, polymer, 30 residues, 3403.927 Da.

Natural source:

Natural source:   Common Name: bovine   Taxonomy ID: 9913   Superkingdom: not available   Kingdom: Metazoa   Genus/species: Bos taurus

Experimental source:

Experimental source:   Production method:

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Insulin A chain: GIVEQCCASVCSLYQLENYC N
Insulin B chain: FVNQHLCGSHLVEALYLVCG ERGFFYTPKA

Data sets:
Data typeCount
1H chemical shifts314

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 21 residues - 2339.645 Da.

1   GLYILEVALGLUGLNCYSCYSALASERVAL
2   CYSSERLEUTYRGLNLEUGLUASNTYRCYS
3   ASN

Entity 2, entity_2 30 residues - 3403.927 Da.

1   PHEVALASNGLNHISLEUCYSGLYSERHIS
2   LEUVALGLUALALEUTYRLEUVALCYSGLY
3   GLUARGGLYPHEPHETYRTHRPROLYSALA

Samples:

sample_1: Bovine Insulin chain B 350 uM; Bovine insulin Chain A 350 uM; acetic acid-D4, [U-2H], 20%

sample_conditions_1: ionic strength: 0 mM; pH: 1.9; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1

Software:

Sparky v3.114, Goddard - chemical shift assignment

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

TopSpin, Bruker Biospin - collection

Sparky, Goddard - peak picking

Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

NMR spectrometers:

  • Bruker AVANCE III 700 MHz