BMRB Entry 25613

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25613
MolProbity Validation Chart

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NMR-STAR v3 text file.
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Title:
Solution structure of [B26-B29 triazole cross-linked]-insulin analogue at pH 1.9
Deposition date:
2015-05-15
Original release date:
2016-02-01
Authors:
Veverka, Vaclav; Hexnerova, Rozalie; Jiracek, Jiri
Citation:

Citation: Vikova, Jitka; Collinsova, Michaela; Kletvikova, Emilia; Budesinsky, Milos; Kaplan, Vojtech; Zakova, Lenka; Veverka, Vaclav; Hexnerova, Rozalie; Terazona Avino, Roberto; Strakova, Jana; Selicharova, Irena; Venek, Vaclav; Wright, Daniel; Watson, Christopher; Turkenburg, Johan; Brzozowski, Andrzej; Jiracek, Jiri. "Rational steering of insulin binding specificity by intra-chain chemical crosslinking."  Sci. Rep. 6, 19431-19431 (2016).
PubMed: 26792393

Assembly members:

Assembly members:
chain_A, polymer, 21 residues, 2383.700 Da.
chain_B, polymer, 30 residues, 3810.370 Da.

Natural source:

Natural source:   Common Name: Humans   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo Sapiens

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
chain_A: GIVEQCCTSICSLYQLENYC N
chain_B: FVNQHLCGSHLVEALYLVCG ERGFFXTPXT

Data sets:
Data typeCount
13C chemical shifts106
15N chemical shifts7
1H chemical shifts346

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1chain_A1
2chain_B2

Entities:

Entity 1, chain_A 21 residues - 2383.700 Da.

1   GLYILEVALGLUGLNCYSCYSTHRSERILE
2   CYSSERLEUTYRGLNLEUGLUASNTYRCYS
3   ASN

Entity 2, chain_B 30 residues - 3810.370 Da.

1   PHEVALASNGLNHISLEUCYSGLYSERHIS
2   LEUVALGLUALALEUTYRLEUVALCYSGLY
3   GLUARGGLYPHEPHENVATHRPROHIXTHR

Samples:

sample_1: chain_A 1.5 mM; chain_B 1.5 mM; H2O 90%; D2O 10%

sample_conditions_1: 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:

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

  • Bruker Avance 600 MHz

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