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 16458

Title: NMR-based modeling and binding studies of a ternary complex between chicken liver bile acid binding protein and bile acids   PubMed: 17607743

Deposition date: 2009-08-19 Original release date: 2010-03-08

Authors: Tomaselli, Simona; Ragona, Laura; Zetta, Lucia; Assfalg, Michael; Ferranti, Pasquale; Longhi, Renato; Bonvin, Alexandre; Molinari, Henriette

Citation: Tomaselli, Simona; Ragona, Laura; Zetta, Lucia; Assfalg, Michael; Ferranti, Pasquale; Longhi, Renato; Bonvin, Alexandre; Molinari, Henriette. "NMR-based modeling and binding studies of a ternary complex between chicken liver bile acid binding protein and bile acids"  Proteins 69, 177-191 (2007).

Assembly members:
cL-BABP, polymer, 125 residues, Formula weight is not available
CHO, polymer, . residues, 449.623 Da.

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Eubacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:   Production method: purified from the natural source   Host organism: Escherichia coli

Entity Sequences (FASTA):
cL-BABP: AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVTKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV

Data sets:
  • binding_constants
Data typeCount
binding constants1

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1cL-BABP1
2GCDA2

Entities:

Entity 1, cL-BABP 125 residues - Formula weight is not available

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, GCDA - 449.623 Da.

1   CHO

Samples:

sample_1: cL-BABP 0.5 mM; GCDA0.15 – 3.75 mM; phosphate buffer 30 mM; D2O 5%; H2O 95%

sample_conditions_1: pH: 7.2; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
HMBCsample_1isotropicsample_conditions_1
3D 1H-15N HSQC-NOESYsample_1isotropicsample_conditions_1

Software:

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

xwinnmr, Bruker Biospin - processing

NMRView v5.0.3, Johnson, One Moon Scientific - peak volume integration

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - docking calculation

TALOS, Cornilescu, Delaglio and Bax - data analysis

HADDOCK v2.0_devel, (Dominguez C, oelens R, Bonvin AM., 2003) - docking calculation

LIGPLOT, (Wallace AC, Laskowski RA, Thornton JM., 1995) - visualization/analysis

PROFIT, (Martin, A. C. R., Profit) - global superposition of backbone atoms

NMR spectrometers:

  • Bruker DMX 500 MHz
  • Bruker DRX 500 MHz

Related Database Links:

BMRB 15084 15854 16309 16310 17767
PDB
GB AAK58094 ADE59142 ADE59143 ADE59144 ADE59145
PRF 2106165A
REF NP_989965
SP P80226
AlphaFold P80226