BMRB Entry 30755

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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/BMR30755
MolProbity Validation Chart

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Title:
B24Y DKP insulin
Deposition date:
2020-05-24
Original release date:
2020-08-03
Authors:
Weiss, M.; Yang, Y.
Citation:

Citation: Rege, Nischay; Liu, Ming; Yang, Yanwu; Dhayalan, Balamurugan; Wickramasinghe, Nalinda; Chen, Yen-Shan; Rahimi, Leili; Guo, Huan; Haataja, Leena; Sun, Jinhong; Ismail-Beigi, Faramarz; Phillips, Nelson; Arvan, Peter; Weiss, Michael. "Evolution of insulin at the edge of foldability and its medical implications"  Proc. Natl. Acad. Sci. U. S. A. 117, 29618-29628 (2020).
PubMed: 33154160

Assembly members:

Assembly members:
entity_1, polymer, 21 residues, 2383.698 Da.
entity_2, polymer, 30 residues, 3426.894 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: Komagataella pastoris

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GIVEQCCTSICSLYQLENYC N
entity_2: FVNQHLCGSDLVEALYLVCG ERGYFYTKPT

Data sets:
Data typeCount
13C chemical shifts139
15N chemical shifts42
1H chemical shifts344

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 21 residues - 2383.698 Da.

1   GLYILEVALGLUGLNCYSCYSTHRSERILE
2   CYSSERLEUTYRGLNLEUGLUASNTYRCYS
3   ASN

Entity 2, unit_2 30 residues - 3426.894 Da.

1   PHEVALASNGLNHISLEUCYSGLYSERASP
2   LEUVALGLUALALEUTYRLEUVALCYSGLY
3   GLUARGGLYTYRPHETYRTHRLYSPROTHR

Samples:

sample_1: B24YDKP, [U-13C; U-15N], 0.5 ± 0.1 mM; B24YDKP, [U-13C; U-15N], 0.5 ± 0.1 mM

sample_2: B24DKP 0.5 mM; B24DKP 0.5 mM

sample_conditions_1: ionic strength: 0.1 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 0.1 mM; pH: 7.4; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
4D NOESYsample_1isotropicsample_conditions_1
3D 13C-EDITED NOESYsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_2
2D 1H-1H NOESYsample_2isotropicsample_conditions_2

Software:

TopSpin, Bruker Biospin - collection

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

PIPP, Garrett - peak picking

Insight II, Accelrys Software Inc. - data analysis

NMR spectrometers:

  • Bruker AVANCE 700 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks