BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 17767

Title: NMR structure of cl-BABP/SS complexed with glycochenodeoxycholic and glycocholic acids   PubMed: 22298334

Deposition date: 2011-07-07 Original release date: 2012-03-27

Authors: Tomaselli, Simona; Cogliati, Clelia; Pagano, Katiuscia; Zetta, Lucia; Zanzoni, Serena; Assfalg, Michael; Molinari, Henriette; Ragona, Laura

Citation: Tomaselli, Simona; Assfalg, Michael; Pagano, Katiuscia; Cogliati, Clelia; Zanzoni, Serena; Molinari, Henriette; Ragona, Laura. "A disulfide bridge allows for site-selective binding in liver bile Acid binding protein thereby stabilising the orientation of key amino Acid side chains."  Chemistry 18, 2857-2866 (2012).

Assembly members:
cl_BABP, polymer, 125 residues, 14102.333 Da.
CHO, non-polymer, 449.623 Da.
GCH, non-polymer, 465.623 Da.

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

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

Entity Sequences (FASTA):
cl_BABP: AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVCKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV

Data sets:
Data typeCount
13C chemical shifts548
15N chemical shifts129
1H chemical shifts823

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1cl_BABP1
26-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL2
3SUGAR (4,5-DEHYDRO-D-GLUCURONIC ACID)3

Entities:

Entity 1, cl_BABP 125 residues - 14102.333 Da.

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

Entity 2, 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL - C26 H43 N O5 - 449.623 Da.

1   CHO

Entity 3, SUGAR (4,5-DEHYDRO-D-GLUCURONIC ACID) - C26 H43 N O6 - 465.623 Da.

1   GCH

Samples:

sample_1: cl_BABP, [U-99% 13C; U-99% 15N], 0.5 mM; Glycochenodeoxycholic acid 0.5 mM; glycocholic acid 0.75 mM; H2O 90%; D2O 10%; sodium phosphate 30 mM; NaN3 0.03%

sample_2: cl_BABP, [U-99% 13C; U-99% 15N], 0.5 mM; Glycochenodeoxycholic acid 0.5 mM; glycocholic acid 0.75 mM; D2O 100%; sodium phosphate 30 mM; NaN3 0.03%

sample_3: cl_BABP, [U-99% 15N], 0.5 mM; Glycochenodeoxycholic acid 0.5 mM; Glycocholic acid 0.75 mM; H2O 90%; D2O 10%; sodium phosphate 30 mM; NaN3 0.03%

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

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_3isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_3isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D F1-[13C]-filtered, F2-[13C]-separated, F3-[15N,13C]-edited NOESY-HSQCsample_2isotropicsample_conditions_1
F1/F2-[15N,13C]-filtered NOESYsample_2isotropicsample_conditions_1

Software:

X-PLOR NIH v2.26, Schwieters, Kuszewski, Tjandra and Clore - structure solution

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker DMX 500 MHz
  • Bruker Avance 900 MHz

Related Database Links:

BMRB 15084 15854 16309 16310 16458
PDB
GB AAK58094 ADE59142 ADE59143 ADE59144 ADE59145
PRF 2106165A
REF NP_989965 XP_003212677
SP P80226

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts