BMRB Entry 15854

Title:
NMR solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based Gd(III)-chelate
Deposition date:
2008-07-03
Original release date:
2008-11-17
Authors:
Tomaselli, Simona; Zanzoni, Serena; Ragona, Laura; Gianolio, Eliana; Aime, Silvio; Assfalg, Michael; Molinari, Henriette
Citation:

Citation: Tomaselli, Simona; Zanzoni, Serena; Ragona, Laura; Gianolio, Eliana; Aime, Silvio; Assfalg, Michael; Molinari, Henriette. "Solution structure of the supramolecular adduct between a liver cytosolic bile acid binding protein and a bile acid-based gadolinium(III)-chelate, a potential hepatospecific magnetic resonance imaging contrast agent"  J. Med. Chem. 51, 6782-6792 (2008).
PubMed: 18939814

Assembly members:

Assembly members:
Gd(III)-chelate, polymer, 125 residues, 14100.300 Da.
(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid, non-polymer, 822.982 Da.

Natural source:

Natural source:   Common Name: Chicken   Taxonomy ID: 9031   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Gallus gallus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: PET24D

Data sets:
Data typeCount
1H chemical shifts810
13C chemical shifts531
15N chemical shifts124

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2INOSINE 5'-TRIPHOSPHATE_12
3INOSINE 5'-TRIPHOSPHATE_22

Entities:

Entity 1, entity_1 125 residues - 14100.300 Da.

1   ALAPHESERGLYTHRTRPGLNVALTYRALA
2   GLNGLUASNTYRGLUGLUPHELEULYSALA
3   LEUALALEUPROGLUASPLEUILELYSMET
4   ALAARGASPILELYSPROILEVALGLUILE
5   GLNGLNLYSGLYASPASPPHEVALVALTHR
6   SERLYSTHRPROARGGLNTHRVALTHRASN
7   SERPHETHRLEUGLYLYSGLUALAASPILE
8   THRTHRMETASPGLYLYSLYSLEULYSCYS
9   THRVALHISLEUALAASNGLYLYSLEUVAL
10   THRLYSSERGLULYSPHESERHISGLUGLN
11   GLUVALLYSGLYASNGLUMETVALGLUTHR
12   ILETHRPHEGLYGLYVALTHRLEUILEARG
13   ARGSERLYSARGVAL

Entity 2, INOSINE 5'-TRIPHOSPHATE_1 - C41 H66 N4 O13 - 822.982 Da.

1   ITL

Samples:

sample_1: entity_1, [U-100% 13C; U-100% 15N], 0.3 mM; D2O, [U-100% 2H], 10%; H2O 90%

sample_conditions_1: temperature: 298 K; pH: 7.2; pressure: 1 atm; ionic strength: 30 mM

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1

Software:

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker Avance 900 MHz

Related Database Links:

BMRB 15084 16309 16310 16458 17767
PDB
GB AAK58094 ADE59142 ADE59143 ADE59144 ADE59145
PRF 2106165A
REF NP_989965
SP P80226
AlphaFold P80226

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