BMRB Entry 18858

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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/BMR18858
MolProbity Validation Chart

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Title:
Biosynthetic engineered B28K-B29P human insulin monomer structure in in water/acetonitrile solutions.
Deposition date:
2012-11-26
Original release date:
2013-02-21
Authors:
Bocian, Wojciech; Kozerski, Lech
Citation:

Citation: Borowicz, Piotr; Bocian, Wojciech; Sitkowski, Jerzy; Bednarek, Elbieta; Mikiewicz-Sygua, Diana; Kurzynoga, Dariusz; Stadnik, Dorota; Surmacz-Chwedoruk, Weronika; Komiski, Wiktor; Kozerski, Lech. "Biosynthetic engineered B28(K)-B29 (P) human insulin monomer structure in water and in water/acetonitrile solutions."  J. Biomol. NMR 55, 303-309 (2013).
PubMed: 23404086

Assembly members:

Assembly members:
entity_1, polymer, 21 residues, 2383.700 Da.
entity_2, polymer, 30 residues, 3433.981 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: obtained from a vendor

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GIVEQCCTSICSLYQLENYC N
entity_2: FVNQHLCGSHLVEALYLVCG ERGFFYTKPT

Data sets:
Data typeCount
1H chemical shifts341

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 21 residues - 2383.700 Da.

1   GLYILEVALGLUGLNCYSCYSTHRSERILE
2   CYSSERLEUTYRGLNLEUGLUASNTYRCYS
3   ASN

Entity 2, entity_2 30 residues - 3433.981 Da.

1   PHEVALASNGLNHISLEUCYSGLYSERHIS
2   LEUVALGLUALALEUTYRLEUVALCYSGLY
3   GLUARGGLYPHEPHETYRTHRLYSPROTHR

Samples:

sample_1: entity_1 2.5 - 3.0 mM; entity_2 2.5 - 3.0 mM; H2O 73%; CD3CN 27%

sample_2: entity_1 2.5 - 3.0 mM; entity_2 2.5 - 3.0 mM; D2O 73%; CD3CN 27%

sample_conditions_1: ionic strength: 0 M; pH: 2.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1

Software:

AMBER v11, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement, structure solution

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - refinement

VNMRJ v2.2 C, Varian - collection

SPARKY v2.6, Goddard - chemical shift assignment

NMR spectrometers:

  • Varian Uniform NMR System 500 MHz

Related Database Links:

BMRB 1000 1002 1004 1006 1008 1010 1012 1014 1016 1018 1020 1022 1023 11016 1344 15464 1585 1587 16026 16027 1632 16343 16608 16663 16915 17107 1761 17803 18859 18921 18923 18924 18925 19822 19978 19979 20052 20053 25260 25261 4266 1023 1444 18859 4266 883 884 937
PDB
DBJ BAH59081 BAJ17943 BAM29044 BAB84110 BAE80772
EMBL CAA23424 CAA23475 CAA23828 CAA43403 CAA43405 CAA23475 CAA66897
GB AAA17540 AAA19033 AAA36849 AAA59172 AAA59173 AAA30722 AAB25817 AAB60625 AAC77920 AAI42035
PRF 0601246A 1006230A 550086A 560164B 580107B 550085A 550086A 550086B 560164A 640291A
REF NP_000198 NP_001008996 NP_001075804 NP_001103242 NP_001123565 NP_001009272 NP_001103242 NP_001123565 NP_001172055 NP_776351
SP P01308 P01311 P01315 P01321 P30406 P01310 P01314 P01315 P01317 P01318
PIR A59151
TPG DAA13523
AlphaFold P01308 P01311 P01315 P01321 P30406 P01310 P01314 P01315 P01317 P01318