BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 15084

Title: NMR structure of cl-BABP complexed to chenodeoxycholic acid   PubMed: 17929837

Authors: Eliseo, Tommaso; Ragona, Laura; Catalano, Maddalena; Assfalf, Michael; Paci, Maurizio; Zetta, Lucia; Molinari, Henriette; Cicero, Daniel

Citation: Eliseo, Tommaso; Ragona, Laura; Catalano, Maddalena; Assfalf, Michael; Paci, Maurizio; Zetta, Lucia; Molinari, Henriette; Cicero, Daniel. "Structural and dynamic determinants of ligand binding in the ternary complex of chicken liver bile acid binding protein with two bile salts revealed by NMR."  Biochemistry 46, 12557-12567 (2007).

Assembly members:
cl-BABP, polymer, 125 residues, 392.572 Da.
JN3, non-polymer, 392.572 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 TVHLANGKLVTKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV

Data sets:
Data typeCount
13C chemical shifts596
15N chemical shifts123
1H chemical shifts898

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1cl-BABP1
2CDA-12
3CDA-22

Entities:

Entity 1, cl-BABP 125 residues - 392.572 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, CDA-1 - C24 H40 O4 - 392.572 Da.

1   JN3

Samples:

sample_1: cl-BABP, [U-100% 13C; U-100% 15N], 1.2 mM; CDA 3 mM; H2O 90%; D2O 10%

sample_2: cl-BABP, [U-100% 13C; U-100% 15N], 1.2 mM; CDA 3 mM; H2O 100%

sample_3: cl-BABP, [U-100% 13C; U-100% 15N], 1.2 mM; CDA 3 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.15 M; pH: 7.0; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 0.15 M; pH: 7.0; pressure: 1 atm; temperature: 298 K

sample_conditions_3: ionic strength: 0.45 M; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D (H)CCH-TOCSYsample_2isotropicsample_conditions_2
3D H(C)CH-TOCSYsample_2isotropicsample_conditions_2
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-15N TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D 13C-edited 13C-filtered NOESYsample_2isotropicsample_conditions_2

Software:

xwinnmr, Bruker Biospin - collection

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

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

NMRView, Johnson, One Moon Scientific - data analysis

NMR spectrometers:

  • Bruker Avance 700 MHz
  • Bruker Avance 400 MHz
  • Bruker Avance 500 MHz

Related Database Links:

BMRB 15854 16309 16310 16458 17767
PDB
GB AAK58094 ADE59142 ADE59143 ADE59144 ADE59145
PRF 2106165A
REF NP_989965
SP P80226